[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone

C34H29NO4S — CID 124819195

IUPAC[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc([C@@H]2CC(c3ccc4oc(C(=O)c5ccc(C)cc5)c(C)c4c3)=Nc3ccccc3S2)cc1OC
InChIInChI=1S/C34H29NO4S/c1-20-9-11-22(12-10-20)33(36)34-21(2)25-17-23(13-15-28(25)39-34)27-19-32(40-31-8-6-5-7-26(31)35-27)24-14-16-29(37-3)30(18-24)38-4/h5-18,32H,19H2,1-4H3/t32-/m0/s1
InChIKeyFBMISYRZQNHXEJ-YTTGMZPUSA-N
MW547.68 g/mol
LogP8.66
Rot. Bonds6

About [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone

[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone (PubChem CID 124819195) has the molecular formula C34H29NO4S and a molecular weight of 547.68 g/mol. Its IUPAC name is [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
PubChem CID124819195
Molecular FormulaC34H29NO4S
Molecular Weight547.68 g/mol
Exact Mass547.18
IUPAC Name[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc([C@@H]2CC(c3ccc4oc(C(=O)c5ccc(C)cc5)c(C)c4c3)=Nc3ccccc3S2)cc1OC
InChIInChI=1S/C34H29NO4S/c1-20-9-11-22(12-10-20)33(36)34-21(2)25-17-23(13-15-28(25)39-34)27-19-32(40-31-8-6-5-7-26(31)35-27)24-14-16-29(37-3)30(18-24)38-4/h5-18,32H,19H2,1-4H3/t32-/m0/s1
InChIKeyFBMISYRZQNHXEJ-YTTGMZPUSA-N
XLogP8.66
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone
CID 135501136
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
CID 135451793
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
CID 135406586
4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879682
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one
CID 136906107

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone (CID 124819195) is [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone is COc1ccc([C@@H]2CC(c3ccc4oc(C(=O)c5ccc(C)cc5)c(C)c4c3)=Nc3ccccc3S2)cc1OC.
What is the InChIKey of [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The InChIKey is FBMISYRZQNHXEJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H29NO4S/c1-20-9-11-22(12-10-20)33(36)34-21(2)25-17-23(13-15-28(25)39-34)27-19-32(40-31-8-6-5-7-26(31)35-27)24-14-16-29(37-3)30(18-24)38-4/h5-18,32H,19H2,1-4H3/t32-/m0/s1.
What are the key properties of [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone has a molecular weight of 547.68 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 124819195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).