(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C18H19ClN4O3S2 — CID 10527022

IUPAC(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)N(Cc1ccsc1)C(=O)[C@@H](NC(=O)NCCCl)CS2
InChIInChI=1S/C18H19ClN4O3S2/c19-4-5-21-18(26)22-13-10-28-15-2-1-12(16(20)24)7-14(15)23(17(13)25)8-11-3-6-27-9-11/h1-3,6-7,9,13H,4-5,8,10H2,(H2,20,24)(H2,21,22,26)/t13-/m0/s1
InChIKeyKYMLBJHWYWXBSB-ZDUSSCGKSA-N
MW438.96 g/mol
LogP2.39
Rot. Bonds6

About (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 10527022) has the molecular formula C18H19ClN4O3S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID10527022
Molecular FormulaC18H19ClN4O3S2
Molecular Weight438.96 g/mol
Exact Mass438.06
IUPAC Name(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)N(Cc1ccsc1)C(=O)[C@@H](NC(=O)NCCCl)CS2
InChIInChI=1S/C18H19ClN4O3S2/c19-4-5-21-18(26)22-13-10-28-15-2-1-12(16(20)24)7-14(15)23(17(13)25)8-11-3-6-27-9-11/h1-3,6-7,9,13H,4-5,8,10H2,(H2,20,24)(H2,21,22,26)/t13-/m0/s1
InChIKeyKYMLBJHWYWXBSB-ZDUSSCGKSA-N
XLogP2.39
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 10527022) is (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is NC(=O)c1ccc2c(c1)N(Cc1ccsc1)C(=O)[C@@H](NC(=O)NCCCl)CS2.
What is the InChIKey of (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is KYMLBJHWYWXBSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClN4O3S2/c19-4-5-21-18(26)22-13-10-28-15-2-1-12(16(20)24)7-14(15)23(17(13)25)8-11-3-6-27-9-11/h1-3,6-7,9,13H,4-5,8,10H2,(H2,20,24)(H2,21,22,26)/t13-/m0/s1.
What are the key properties of (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloroethylcarbamoylamino)-4-oxo-5-(thiophen-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 10527022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).