7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

About 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23626900) has the molecular formula C31H37ClN4O4S and a molecular weight of 597.18 g/mol. Its IUPAC name is 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name	7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID	23626900
Molecular Formula	C31H37ClN4O4S
Molecular Weight	597.18 g/mol
Exact Mass	596.22
IUPAC Name	7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILES	O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cccc(Cl)c2s1
InChI	InChI=1S/C31H37ClN4O4S/c32-24-11-6-10-23-21-26(41-27(23)24)29(38)35-31(12-4-5-13-31)30(39)34-25(20-22-8-2-1-3-9-22)28(37)33-14-7-15-36-16-18-40-19-17-36/h1-3,6,8-11,21,25H,4-5,7,12-20H2,(H,33,37)(H,34,39)(H,35,38)/t25-/m1/s1
InChIKey	JGPVMVGMLHDLCW-RUZDIDTESA-N
XLogP	4.16
TPSA	99.77 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.18
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23626900) is 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cccc(Cl)c2s1.

What is the InChIKey of 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is JGPVMVGMLHDLCW-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37ClN4O4S/c32-24-11-6-10-23-21-26(41-27(23)24)29(38)35-31(12-4-5-13-31)30(39)34-25(20-22-8-2-1-3-9-22)28(37)33-14-7-15-36-16-18-40-19-17-36/h1-3,6,8-11,21,25H,4-5,7,12-20H2,(H,33,37)(H,34,39)(H,35,38)/t25-/m1/s1.

What are the key properties of 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 597.18 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23626900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).