(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H30N2O3S — CID 92662796

IUPAC(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NC3CCCCCC3)cc21
InChIInChI=1S/C29H30N2O3S/c1-20-10-6-7-11-22(20)19-31-25-18-21(28(32)30-23-12-4-2-3-5-13-23)16-17-27(25)35(34)26-15-9-8-14-24(26)29(31)33/h6-11,14-18,23H,2-5,12-13,19H2,1H3,(H,30,32)/t35-/m0/s1
InChIKeyBPHJBMSEIIAHIN-DHUJRADRSA-N
MW486.64 g/mol
LogP5.77
Rot. Bonds4

About (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92662796) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92662796
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NC3CCCCCC3)cc21
InChIInChI=1S/C29H30N2O3S/c1-20-10-6-7-11-22(20)19-31-25-18-21(28(32)30-23-12-4-2-3-5-13-23)16-17-27(25)35(34)26-15-9-8-14-24(26)29(31)33/h6-11,14-18,23H,2-5,12-13,19H2,1H3,(H,30,32)/t35-/m0/s1
InChIKeyBPHJBMSEIIAHIN-DHUJRADRSA-N
XLogP5.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92662796) is (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NC3CCCCCC3)cc21.
What is the InChIKey of (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BPHJBMSEIIAHIN-DHUJRADRSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-20-10-6-7-11-22(20)19-31-25-18-21(28(32)30-23-12-4-2-3-5-13-23)16-17-27(25)35(34)26-15-9-8-14-24(26)29(31)33/h6-11,14-18,23H,2-5,12-13,19H2,1H3,(H,30,32)/t35-/m0/s1.
What are the key properties of (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92662796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).