(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C27H22N6O3S2 — CID 178137725

IUPAC(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESNc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5ccc(-c6ccccc6)s5)c(=O)n43)cc2cn1
InChIInChI=1S/C27H22N6O3S2/c28-23-11-22-16(12-29-23)10-17(37-22)13-31-25(34)19-6-9-24-30-14-18(27(36)33(19)24)32-26(35)21-8-7-20(38-21)15-4-2-1-3-5-15/h1-5,7-8,10-12,14,19H,6,9,13H2,(H2,28,29)(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyCEWFQAFYJAESPQ-IBGZPJMESA-N
MW542.65 g/mol
LogP4.22
Rot. Bonds6

About (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 178137725) has the molecular formula C27H22N6O3S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID178137725
Molecular FormulaC27H22N6O3S2
Molecular Weight542.65 g/mol
Exact Mass542.12
IUPAC Name(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESNc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5ccc(-c6ccccc6)s5)c(=O)n43)cc2cn1
InChIInChI=1S/C27H22N6O3S2/c28-23-11-22-16(12-29-23)10-17(37-22)13-31-25(34)19-6-9-24-30-14-18(27(36)33(19)24)32-26(35)21-8-7-20(38-21)15-4-2-1-3-5-15/h1-5,7-8,10-12,14,19H,6,9,13H2,(H2,28,29)(H,31,34)(H,32,35)/t19-/m0/s1
InChIKeyCEWFQAFYJAESPQ-IBGZPJMESA-N
XLogP4.22
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide 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 (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 178137725) is (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is Nc1cc2sc(CNC(=O)[C@@H]3CCc4ncc(NC(=O)c5ccc(-c6ccccc6)s5)c(=O)n43)cc2cn1.
What is the InChIKey of (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is CEWFQAFYJAESPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22N6O3S2/c28-23-11-22-16(12-29-23)10-17(37-22)13-31-25(34)19-6-9-24-30-14-18(27(36)33(19)24)32-26(35)21-8-7-20(38-21)15-4-2-1-3-5-15/h1-5,7-8,10-12,14,19H,6,9,13H2,(H2,28,29)(H,31,34)(H,32,35)/t19-/m0/s1.
What are the key properties of (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[(5-phenylthiophene-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 178137725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).