N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane

C34H33FN4O2S2 — CID 159224001

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
SMILESC.Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2.N#Cc1c(NC(=O)c2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C17H16N2OS.C16H13FN2OS.CH4/c1-11-6-2-3-7-12(11)16(20)19-17-14(10-18)13-8-4-5-9-15(13)21-17;17-11-5-3-4-10(8-11)15(20)19-16-13(9-18)12-6-1-2-7-14(12)21-16;/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20);3-5,8H,1-2,6-7H2,(H,19,20);1H4
InChIKeyKSAYUOFSQVMSPP-UHFFFAOYSA-N
MW612.80 g/mol
LogP8.59
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane (PubChem CID 159224001) has the molecular formula C34H33FN4O2S2 and a molecular weight of 612.80 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
PubChem CID159224001
Molecular FormulaC34H33FN4O2S2
Molecular Weight612.80 g/mol
Exact Mass612.20
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
SMILESC.Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2.N#Cc1c(NC(=O)c2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C17H16N2OS.C16H13FN2OS.CH4/c1-11-6-2-3-7-12(11)16(20)19-17-14(10-18)13-8-4-5-9-15(13)21-17;17-11-5-3-4-10(8-11)15(20)19-16-13(9-18)12-6-1-2-7-14(12)21-16;/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20);3-5,8H,1-2,6-7H2,(H,19,20);1H4
InChIKeyKSAYUOFSQVMSPP-UHFFFAOYSA-N
XLogP8.59
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-fluorobenzamide
CID 43430836
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylsulfanylbenzamide
CID 7565003
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane (CID 159224001) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane is C.Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2.N#Cc1c(NC(=O)c2cccc(F)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane?
The InChIKey is KSAYUOFSQVMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS.C16H13FN2OS.CH4/c1-11-6-2-3-7-12(11)16(20)19-17-14(10-18)13-8-4-5-9-15(13)21-17;17-11-5-3-4-10(8-11)15(20)19-16-13(9-18)12-6-1-2-7-14(12)21-16;/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20);3-5,8H,1-2,6-7H2,(H,19,20);1H4.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane has a molecular weight of 612.80 g/mol, XLogP of 8.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane is sourced from PubChem (CID 159224001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).