3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide

C20H24N2O4S3 — CID 95090358

IUPAC3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
SMILESCc1ccsc1CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C[C@@H](C)S2
InChIInChI=1S/C20H24N2O4S3/c1-13-6-9-27-17(13)5-8-21-19(23)7-10-29(25,26)15-3-4-18-16(12-15)22-20(24)11-14(2)28-18/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyVDBRUOXACVOSLQ-CQSZACIVSA-N
MW452.62 g/mol
LogP3.40
Rot. Bonds7

About 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide

3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide (PubChem CID 95090358) has the molecular formula C20H24N2O4S3 and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
PubChem CID95090358
Molecular FormulaC20H24N2O4S3
Molecular Weight452.62 g/mol
Exact Mass452.09
IUPAC Name3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
SMILESCc1ccsc1CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C[C@@H](C)S2
InChIInChI=1S/C20H24N2O4S3/c1-13-6-9-27-17(13)5-8-21-19(23)7-10-29(25,26)15-3-4-18-16(12-15)22-20(24)11-14(2)28-18/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyVDBRUOXACVOSLQ-CQSZACIVSA-N
XLogP3.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide?
The IUPAC name of 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide (CID 95090358) is 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide?
The canonical SMILES for 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide is Cc1ccsc1CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C[C@@H](C)S2.
What is the InChIKey of 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide?
The InChIKey is VDBRUOXACVOSLQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O4S3/c1-13-6-9-27-17(13)5-8-21-19(23)7-10-29(25,26)15-3-4-18-16(12-15)22-20(24)11-14(2)28-18/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide?
3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide has a molecular weight of 452.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide is sourced from PubChem (CID 95090358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).