N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide

C26H22N8O3S2 — CID 178137916

IUPACN-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1nnc(-c3ccccc3)s1)c2=O
InChIInChI=1S/C26H22N8O3S2/c1-13-7-18(22(35)30-11-16-8-15-10-28-20(27)9-19(15)38-16)34-21(13)29-12-17(26(34)37)31-23(36)25-33-32-24(39-25)14-5-3-2-4-6-14/h2-6,8-10,12-13,18H,7,11H2,1H3,(H2,27,28)(H,30,35)(H,31,36)/t13-,18+/m1/s1
InChIKeyQKXGSSBUGWDJPB-ACJLOTCBSA-N
MW558.65 g/mol
LogP3.57
Rot. Bonds6

About N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 178137916) has the molecular formula C26H22N8O3S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID178137916
Molecular FormulaC26H22N8O3S2
Molecular Weight558.65 g/mol
Exact Mass558.13
IUPAC NameN-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1nnc(-c3ccccc3)s1)c2=O
InChIInChI=1S/C26H22N8O3S2/c1-13-7-18(22(35)30-11-16-8-15-10-28-20(27)9-19(15)38-16)34-21(13)29-12-17(26(34)37)31-23(36)25-33-32-24(39-25)14-5-3-2-4-6-14/h2-6,8-10,12-13,18H,7,11H2,1H3,(H2,27,28)(H,30,35)(H,31,36)/t13-,18+/m1/s1
InChIKeyQKXGSSBUGWDJPB-ACJLOTCBSA-N
XLogP3.57
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide
CID 178138946
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-8-methyl-4-oxo-3-(3-phenylpropylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138672
(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-(2,2-difluorocyclopropyl)pyrimidine-5-carbonyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138648
(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-8-methyl-4-oxo-3-(5-phenyl-1H-imidazol-2-yl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137945
(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[[2-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]acetyl]amino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137832
N-[(6S)-6-[(4-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 178139213
(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
N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-(3-methyl-2-pyridinyl)-1,2-oxazole-5-carboxamide
CID 178137889
tert-butyl N-[2-[[[(6S)-4-oxo-3-[(5-phenyl-1,3,4-thiadiazole-2-carbonyl)amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[2,3-d]pyridazin-4-yl]carbamate
CID 178138358
(6S)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[[(1R)-1-(5-phenyl-1,3-thiazol-2-yl)ethyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137966
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-4-oxo-3-[1-(5-phenylthiophen-2-yl)ethylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178137825
tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate
CID 178137653

Frequently Asked Questions

What is the IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 178137916) is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1nnc(-c3ccccc3)s1)c2=O.
What is the InChIKey of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QKXGSSBUGWDJPB-ACJLOTCBSA-N. The full InChI is InChI=1S/C26H22N8O3S2/c1-13-7-18(22(35)30-11-16-8-15-10-28-20(27)9-19(15)38-16)34-21(13)29-12-17(26(34)37)31-23(36)25-33-32-24(39-25)14-5-3-2-4-6-14/h2-6,8-10,12-13,18H,7,11H2,1H3,(H2,27,28)(H,30,35)(H,31,36)/t13-,18+/m1/s1.
What are the key properties of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 178137916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).