tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate

C20H17ClFN5O3S — CID 176975621

IUPACtert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2cncc(-c3c(Cl)cc(C(N)=O)c(N)c3F)c2c1C#N
InChIInChI=1S/C20H17ClFN5O3S/c1-20(2,3)30-19(29)27-18-9(5-23)13-10(6-26-7-12(13)31-18)14-11(21)4-8(17(25)28)16(24)15(14)22/h4,6-7H,24H2,1-3H3,(H2,25,28)(H,27,29)
InChIKeyHUWWGNMYRBHJKF-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate

tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate (PubChem CID 176975621) has the molecular formula C20H17ClFN5O3S and a molecular weight of 461.91 g/mol. Its IUPAC name is tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate
PubChem CID176975621
Molecular FormulaC20H17ClFN5O3S
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC Nametert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc2cncc(-c3c(Cl)cc(C(N)=O)c(N)c3F)c2c1C#N
InChIInChI=1S/C20H17ClFN5O3S/c1-20(2,3)30-19(29)27-18-9(5-23)13-10(6-26-7-12(13)31-18)14-11(21)4-8(17(25)28)16(24)15(14)22/h4,6-7H,24H2,1-3H3,(H2,25,28)(H,27,29)
InChIKeyHUWWGNMYRBHJKF-UHFFFAOYSA-N
XLogP4.66
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 166165351
tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate
CID 170269558
tert-butyl N-[4-[4-[azetidin-2-ylmethyl(ethyl)amino]-6-chloro-8-fluoro-2-methoxyquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 177000388
tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate
CID 176919442
tert-butyl (4R,7S,8R)-12-chloro-13-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14,17-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 176919803
tert-butyl 8-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 171773107
tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169126469
2-[5-chloro-4-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-7-methylsulfanyl-1,3-dihydrofuro[3,4-f]quinolin-9-yl]ethylcarbamic acid
CID 170164327
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169126620
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174173353
tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169126594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate (CID 176975621) is tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc2cncc(-c3c(Cl)cc(C(N)=O)c(N)c3F)c2c1C#N.
What is the InChIKey of tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate?
The InChIKey is HUWWGNMYRBHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S/c1-20(2,3)30-19(29)27-18-9(5-23)13-10(6-26-7-12(13)31-18)14-11(21)4-8(17(25)28)16(24)15(14)22/h4,6-7H,24H2,1-3H3,(H2,25,28)(H,27,29).
What are the key properties of tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate?
tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate has a molecular weight of 461.91 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-amino-4-carbamoyl-6-chloro-2-fluorophenyl)-3-cyanothieno[2,3-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 176975621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).