N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide

C33H35F4N5O6S3 — CID 172535944

IUPACN-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide
SMILES[C-]#[N+]COc1cc(S(=O)(=O)NC(C)=O)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CCS(=O)(=O)CC4)CC3)cccc2c1CC(F)(F)F
InChIInChI=1S/C33H35F4N5O6S3/c1-21(43)41-51(46,47)31-18-29(48-20-38-2)28(17-26(31)34)39-12-4-7-30-25(19-33(35,36)37)24-5-3-6-27(32(24)49-30)40-22-8-10-23(11-9-22)42-13-15-50(44,45)16-14-42/h3,5-6,17-18,22-23,39-40H,8-16,19-20H2,1H3,(H,41,43)
InChIKeyNJKHFJSRSMMITN-UHFFFAOYSA-N
MW769.86 g/mol
LogP5.14
Rot. Bonds10

About N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide

N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide (PubChem CID 172535944) has the molecular formula C33H35F4N5O6S3 and a molecular weight of 769.86 g/mol. Its IUPAC name is N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide
PubChem CID172535944
Molecular FormulaC33H35F4N5O6S3
Molecular Weight769.86 g/mol
Exact Mass769.17
IUPAC NameN-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide
SMILES[C-]#[N+]COc1cc(S(=O)(=O)NC(C)=O)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CCS(=O)(=O)CC4)CC3)cccc2c1CC(F)(F)F
InChIInChI=1S/C33H35F4N5O6S3/c1-21(43)41-51(46,47)31-18-29(48-20-38-2)28(17-26(31)34)39-12-4-7-30-25(19-33(35,36)37)24-5-3-6-27(32(24)49-30)40-22-8-10-23(11-9-22)42-13-15-50(44,45)16-14-42/h3,5-6,17-18,22-23,39-40H,8-16,19-20H2,1H3,(H,41,43)
InChIKeyNJKHFJSRSMMITN-UHFFFAOYSA-N
XLogP5.14
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide with MolForge

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Related Compounds

1-cyclopropyl-N-[2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
CID 172535703
methyl 5-amino-2-[[4-[3-[7-[(1-cyclopropylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-3-(2,2,2-trifluoroethoxy)benzoyl]amino]-5-oxopentanoate
CID 172535881
4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
CID 172536021
2-[3-[5-fluoro-2-(2-methoxyethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-amine
CID 172535472
2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
CID 172535461
2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
CID 172535835
2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile
CID 172535891
N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine
CID 172535542
N'-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]benzenesulfonohydrazide
CID 172535424
(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(methylsulfonimidoyl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
CID 172535952
4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
CID 172535518
3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 165372904

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide (CID 172535944) is N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide is [C-]#[N+]COc1cc(S(=O)(=O)NC(C)=O)c(F)cc1NCC#Cc1sc2c(NC3CCC(N4CCS(=O)(=O)CC4)CC3)cccc2c1CC(F)(F)F.
What is the InChIKey of N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide?
The InChIKey is NJKHFJSRSMMITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N5O6S3/c1-21(43)41-51(46,47)31-18-29(48-20-38-2)28(17-26(31)34)39-12-4-7-30-25(19-33(35,36)37)24-5-3-6-27(32(24)49-30)40-22-8-10-23(11-9-22)42-13-15-50(44,45)16-14-42/h3,5-6,17-18,22-23,39-40H,8-16,19-20H2,1H3,(H,41,43).
What are the key properties of N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide?
N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide has a molecular weight of 769.86 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[7-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-2-fluoro-5-(isocyanomethoxy)phenyl]sulfonylacetamide is sourced from PubChem (CID 172535944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).