N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide

C29H34ClNOS — CID 40851062

IUPACN-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2
InChIInChI=1S/C29H34ClNOS/c1-18(2)20-11-10-19-12-13-24-28(3,14-7-15-29(24,4)22(19)16-20)17-31-27(32)26-25(30)21-8-5-6-9-23(21)33-26/h5-6,8-11,16,18,24H,7,12-15,17H2,1-4H3,(H,31,32)/t24-,28+,29+/m0/s1
InChIKeyKJZLUKGAQLRODD-TUMTZTIRSA-N
MW480.12 g/mol
LogP8.12
Rot. Bonds4

About N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 40851062) has the molecular formula C29H34ClNOS and a molecular weight of 480.12 g/mol. Its IUPAC name is N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID40851062
Molecular FormulaC29H34ClNOS
Molecular Weight480.12 g/mol
Exact Mass479.20
IUPAC NameN-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2
InChIInChI=1S/C29H34ClNOS/c1-18(2)20-11-10-19-12-13-24-28(3,14-7-15-29(24,4)22(19)16-20)17-31-27(32)26-25(30)21-8-5-6-9-23(21)33-26/h5-6,8-11,16,18,24H,7,12-15,17H2,1-4H3,(H,31,32)/t24-,28+,29+/m0/s1
InChIKeyKJZLUKGAQLRODD-TUMTZTIRSA-N
XLogP8.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.12
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 40851062) is N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(C)c1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CNC(=O)c3sc4ccccc4c3Cl)[C@@H]1CC2.
What is the InChIKey of N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is KJZLUKGAQLRODD-TUMTZTIRSA-N. The full InChI is InChI=1S/C29H34ClNOS/c1-18(2)20-11-10-19-12-13-24-28(3,14-7-15-29(24,4)22(19)16-20)17-31-27(32)26-25(30)21-8-5-6-9-23(21)33-26/h5-6,8-11,16,18,24H,7,12-15,17H2,1-4H3,(H,31,32)/t24-,28+,29+/m0/s1.
What are the key properties of N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 480.12 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4aS,10aR)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40851062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).