(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

C28H24FN7O4S — CID 178137832

IUPAC(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
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)Cc1cc(-c3ccccc3F)on1)c2=O
InChIInChI=1S/C28H24FN7O4S/c1-14-6-21(27(38)33-12-17-7-15-11-31-24(30)10-23(15)41-17)36-26(14)32-13-20(28(36)39)34-25(37)9-16-8-22(40-35-16)18-4-2-3-5-19(18)29/h2-5,7-8,10-11,13-14,21H,6,9,12H2,1H3,(H2,30,31)(H,33,38)(H,34,37)/t14-,21+/m1/s1
InChIKeyAFSNPIUTVYHDTH-SZNDQCEHSA-N
MW573.61 g/mol
LogP3.78
Rot. Bonds7

About (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

(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 (PubChem CID 178137832) has the molecular formula C28H24FN7O4S and a molecular weight of 573.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178137832
Molecular FormulaC28H24FN7O4S
Molecular Weight573.61 g/mol
Exact Mass573.16
IUPAC Name(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
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)Cc1cc(-c3ccccc3F)on1)c2=O
InChIInChI=1S/C28H24FN7O4S/c1-14-6-21(27(38)33-12-17-7-15-11-31-24(30)10-23(15)41-17)36-26(14)32-13-20(28(36)39)34-25(37)9-16-8-22(40-35-16)18-4-2-3-5-19(18)29/h2-5,7-8,10-11,13-14,21H,6,9,12H2,1H3,(H2,30,31)(H,33,38)(H,34,37)/t14-,21+/m1/s1
InChIKeyAFSNPIUTVYHDTH-SZNDQCEHSA-N
XLogP3.78
TPSA158.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)Cc1cc(-c3ccccc3F)on1)c2=O.
What is the InChIKey of (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?
The InChIKey is AFSNPIUTVYHDTH-SZNDQCEHSA-N. The full InChI is InChI=1S/C28H24FN7O4S/c1-14-6-21(27(38)33-12-17-7-15-11-31-24(30)10-23(15)41-17)36-26(14)32-13-20(28(36)39)34-25(37)9-16-8-22(40-35-16)18-4-2-3-5-19(18)29/h2-5,7-8,10-11,13-14,21H,6,9,12H2,1H3,(H2,30,31)(H,33,38)(H,34,37)/t14-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178137832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).