5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride

C30H36Cl2N4O4S — CID 44528774

IUPAC5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride
SMILESCOc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)CN2CCCC2)ccc1OCCN1CCCC1.Cl
InChIInChI=1S/C30H35ClN4O4S.ClH/c1-38-26-18-23(10-11-25(26)39-17-16-34-12-2-3-13-34)32-30(37)29-24(33-28(36)20-35-14-4-5-15-35)19-27(40-29)21-6-8-22(31)9-7-21;/h6-11,18-19H,2-5,12-17,20H2,1H3,(H,32,37)(H,33,36);1H
InChIKeyYKCACVXFCNCHJS-UHFFFAOYSA-N
MW619.62 g/mol
LogP6.26
Rot. Bonds11

About 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride

5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride (PubChem CID 44528774) has the molecular formula C30H36Cl2N4O4S and a molecular weight of 619.62 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride
PubChem CID44528774
Molecular FormulaC30H36Cl2N4O4S
Molecular Weight619.62 g/mol
Exact Mass618.18
IUPAC Name5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride
SMILESCOc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)CN2CCCC2)ccc1OCCN1CCCC1.Cl
InChIInChI=1S/C30H35ClN4O4S.ClH/c1-38-26-18-23(10-11-25(26)39-17-16-34-12-2-3-13-34)32-30(37)29-24(33-28(36)20-35-14-4-5-15-35)19-27(40-29)21-6-8-22(31)9-7-21;/h6-11,18-19H,2-5,12-17,20H2,1H3,(H,32,37)(H,33,36);1H
InChIKeyYKCACVXFCNCHJS-UHFFFAOYSA-N
XLogP6.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride (CID 44528774) is 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride is COc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2NC(=O)CN2CCCC2)ccc1OCCN1CCCC1.Cl.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride?
The InChIKey is YKCACVXFCNCHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O4S.ClH/c1-38-26-18-23(10-11-25(26)39-17-16-34-12-2-3-13-34)32-30(37)29-24(33-28(36)20-35-14-4-5-15-35)19-27(40-29)21-6-8-22(31)9-7-21;/h6-11,18-19H,2-5,12-17,20H2,1H3,(H,32,37)(H,33,36);1H.
What are the key properties of 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride?
5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride has a molecular weight of 619.62 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44528774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).