(10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide

C31H27NO3S — CID 143817582

IUPAC(10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide
SMILESCN(CCc1cccc(O)c1)C(=O)c1ccc2c(c1)C/C=C(/c1ccc(O)cc1)c1ccccc1S2
InChIInChI=1S/C31H27NO3S/c1-32(18-17-21-5-4-6-26(34)19-21)31(35)24-12-16-29-23(20-24)11-15-27(22-9-13-25(33)14-10-22)28-7-2-3-8-30(28)36-29/h2-10,12-16,19-20,33-34H,11,17-18H2,1H3/b27-15-
InChIKeySMXHQTQZWMRAKP-DICXZTSXSA-N
MW493.63 g/mol
LogP6.55
Rot. Bonds5

About (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide

(10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide (PubChem CID 143817582) has the molecular formula C31H27NO3S and a molecular weight of 493.63 g/mol. Its IUPAC name is (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide.

Molecular Properties

Compound Name(10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide
PubChem CID143817582
Molecular FormulaC31H27NO3S
Molecular Weight493.63 g/mol
Exact Mass493.17
IUPAC Name(10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide
SMILESCN(CCc1cccc(O)c1)C(=O)c1ccc2c(c1)C/C=C(/c1ccc(O)cc1)c1ccccc1S2
InChIInChI=1S/C31H27NO3S/c1-32(18-17-21-5-4-6-26(34)19-21)31(35)24-12-16-29-23(20-24)11-15-27(22-9-13-25(33)14-10-22)28-7-2-3-8-30(28)36-29/h2-10,12-16,19-20,33-34H,11,17-18H2,1H3/b27-15-
InChIKeySMXHQTQZWMRAKP-DICXZTSXSA-N
XLogP6.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide?
The IUPAC name of (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide (CID 143817582) is (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide.
What is the SMILES notation for (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide?
The canonical SMILES for (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide is CN(CCc1cccc(O)c1)C(=O)c1ccc2c(c1)C/C=C(/c1ccc(O)cc1)c1ccccc1S2.
What is the InChIKey of (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide?
The InChIKey is SMXHQTQZWMRAKP-DICXZTSXSA-N. The full InChI is InChI=1S/C31H27NO3S/c1-32(18-17-21-5-4-6-26(34)19-21)31(35)24-12-16-29-23(20-24)11-15-27(22-9-13-25(33)14-10-22)28-7-2-3-8-30(28)36-29/h2-10,12-16,19-20,33-34H,11,17-18H2,1H3/b27-15-.
What are the key properties of (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide?
(10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-(4-hydroxyphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl-12H-benzo[b][1]benzothiocine-2-carboxamide is sourced from PubChem (CID 143817582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).