N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide

C20H22N4O3S — CID 41270353

IUPACN-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(NC(=O)C3CC3)s2)c1
InChIInChI=1S/C20H22N4O3S/c21-18(25)13-5-6-15(24-9-1-2-10-24)14(11-13)22-20(27)16-7-8-17(28-16)23-19(26)12-3-4-12/h5-8,11-12H,1-4,9-10H2,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyGSPGDCRRYZQMHF-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.05
Rot. Bonds6

About N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide

N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide (PubChem CID 41270353) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
PubChem CID41270353
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(NC(=O)C3CC3)s2)c1
InChIInChI=1S/C20H22N4O3S/c21-18(25)13-5-6-15(24-9-1-2-10-24)14(11-13)22-20(27)16-7-8-17(28-16)23-19(26)12-3-4-12/h5-8,11-12H,1-4,9-10H2,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyGSPGDCRRYZQMHF-UHFFFAOYSA-N
XLogP3.05
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide (CID 41270353) is N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide is NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(NC(=O)C3CC3)s2)c1.
What is the InChIKey of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The InChIKey is GSPGDCRRYZQMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c21-18(25)13-5-6-15(24-9-1-2-10-24)14(11-13)22-20(27)16-7-8-17(28-16)23-19(26)12-3-4-12/h5-8,11-12H,1-4,9-10H2,(H2,21,25)(H,22,27)(H,23,26).
What are the key properties of N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide is sourced from PubChem (CID 41270353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).