N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide

C23H26N4OS2 — CID 3137177

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C23H26N4OS2/c1-13-8-14(2)26-21(17(13)10-24)29-12-20(28)27-22-18(11-25)16-7-6-15(23(3,4)5)9-19(16)30-22/h8,15H,6-7,9,12H2,1-5H3,(H,27,28)
InChIKeyDWCKHBZQQRHTPL-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.39
Rot. Bonds4

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 3137177) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID3137177
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C23H26N4OS2/c1-13-8-14(2)26-21(17(13)10-24)29-12-20(28)27-22-18(11-25)16-7-6-15(23(3,4)5)9-19(16)30-22/h8,15H,6-7,9,12H2,1-5H3,(H,27,28)
InChIKeyDWCKHBZQQRHTPL-UHFFFAOYSA-N
XLogP5.39
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide (CID 3137177) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is DWCKHBZQQRHTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-13-8-14(2)26-21(17(13)10-24)29-12-20(28)27-22-18(11-25)16-7-6-15(23(3,4)5)9-19(16)30-22/h8,15H,6-7,9,12H2,1-5H3,(H,27,28).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 438.62 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 3137177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).