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

C19H22N2O5S2 — CID 95090318

IUPACN-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@@H](C)S3)o1
InChIInChI=1S/C19H22N2O5S2/c1-12-3-4-14(26-12)11-20-18(22)7-8-28(24,25)15-5-6-17-16(10-15)21-19(23)9-13(2)27-17/h3-6,10,13H,7-9,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1
InChIKeyUEJVMSANANUUMV-CYBMUJFWSA-N
MW422.53 g/mol
LogP2.89
Rot. Bonds6

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

N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090318) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090318
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@@H](C)S3)o1
InChIInChI=1S/C19H22N2O5S2/c1-12-3-4-14(26-12)11-20-18(22)7-8-28(24,25)15-5-6-17-16(10-15)21-19(23)9-13(2)27-17/h3-6,10,13H,7-9,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1
InChIKeyUEJVMSANANUUMV-CYBMUJFWSA-N
XLogP2.89
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090318) is N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@@H](C)S3)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is UEJVMSANANUUMV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-12-3-4-14(26-12)11-20-18(22)7-8-28(24,25)15-5-6-17-16(10-15)21-19(23)9-13(2)27-17/h3-6,10,13H,7-9,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 422.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).