(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide

C31H35NOS — CID 143817683

IUPAC(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide
SMILESCCCC(C)CCN(C)C(=O)c1ccc2c(c1)C/C=C(/c1ccc(C)cc1)c1ccccc1S2
InChIInChI=1S/C31H35NOS/c1-5-8-22(2)19-20-32(4)31(33)26-16-18-29-25(21-26)15-17-27(24-13-11-23(3)12-14-24)28-9-6-7-10-30(28)34-29/h6-7,9-14,16-18,21-22H,5,8,15,19-20H2,1-4H3/b27-17-
InChIKeyOHVNSHFQRHZQQX-PKAZHMFMSA-N
MW469.69 g/mol
LogP8.03
Rot. Bonds7

About (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide

(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide (PubChem CID 143817683) has the molecular formula C31H35NOS and a molecular weight of 469.69 g/mol. Its IUPAC name is (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide.

Molecular Properties

Compound Name(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide
PubChem CID143817683
Molecular FormulaC31H35NOS
Molecular Weight469.69 g/mol
Exact Mass469.24
IUPAC Name(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide
SMILESCCCC(C)CCN(C)C(=O)c1ccc2c(c1)C/C=C(/c1ccc(C)cc1)c1ccccc1S2
InChIInChI=1S/C31H35NOS/c1-5-8-22(2)19-20-32(4)31(33)26-16-18-29-25(21-26)15-17-27(24-13-11-23(3)12-14-24)28-9-6-7-10-30(28)34-29/h6-7,9-14,16-18,21-22H,5,8,15,19-20H2,1-4H3/b27-17-
InChIKeyOHVNSHFQRHZQQX-PKAZHMFMSA-N
XLogP8.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide?
The IUPAC name of (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide (CID 143817683) is (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide.
What is the SMILES notation for (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide?
The canonical SMILES for (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide is CCCC(C)CCN(C)C(=O)c1ccc2c(c1)C/C=C(/c1ccc(C)cc1)c1ccccc1S2.
What is the InChIKey of (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide?
The InChIKey is OHVNSHFQRHZQQX-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H35NOS/c1-5-8-22(2)19-20-32(4)31(33)26-16-18-29-25(21-26)15-17-27(24-13-11-23(3)12-14-24)28-9-6-7-10-30(28)34-29/h6-7,9-14,16-18,21-22H,5,8,15,19-20H2,1-4H3/b27-17-.
What are the key properties of (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide?
(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide has a molecular weight of 469.69 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide is sourced from PubChem (CID 143817683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).