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

C27H22FN7O4S — CID 178138946

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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1onc(-c3ccccc3)c1F)c2=O
InChIInChI=1S/C27H22FN7O4S/c1-13-7-18(25(36)32-11-16-8-15-10-30-20(29)9-19(15)40-16)35-24(13)31-12-17(27(35)38)33-26(37)23-21(28)22(34-39-23)14-5-3-2-4-6-14/h2-6,8-10,12-13,18H,7,11H2,1H3,(H2,29,30)(H,32,36)(H,33,37)/t13-,18+/m1/s1
InChIKeyVLNBIOXDWPXTOX-ACJLOTCBSA-N
MW559.58 g/mol
LogP3.85
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]-4-fluoro-3-phenyl-1,2-oxazole-5-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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide (PubChem CID 178138946) has the molecular formula C27H22FN7O4S and a molecular weight of 559.58 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]-4-fluoro-3-phenyl-1,2-oxazole-5-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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide
PubChem CID178138946
Molecular FormulaC27H22FN7O4S
Molecular Weight559.58 g/mol
Exact Mass559.14
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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1onc(-c3ccccc3)c1F)c2=O
InChIInChI=1S/C27H22FN7O4S/c1-13-7-18(25(36)32-11-16-8-15-10-30-20(29)9-19(15)40-16)35-24(13)31-12-17(27(35)38)33-26(37)23-21(28)22(34-39-23)14-5-3-2-4-6-14/h2-6,8-10,12-13,18H,7,11H2,1H3,(H2,29,30)(H,32,36)(H,33,37)/t13-,18+/m1/s1
InChIKeyVLNBIOXDWPXTOX-ACJLOTCBSA-N
XLogP3.85
TPSA158.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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]-4-fluoro-3-phenyl-1,2-oxazole-5-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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide (CID 178138946) 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]-4-fluoro-3-phenyl-1,2-oxazole-5-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]-4-fluoro-3-phenyl-1,2-oxazole-5-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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1onc(-c3ccccc3)c1F)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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide?
The InChIKey is VLNBIOXDWPXTOX-ACJLOTCBSA-N. The full InChI is InChI=1S/C27H22FN7O4S/c1-13-7-18(25(36)32-11-16-8-15-10-30-20(29)9-19(15)40-16)35-24(13)31-12-17(27(35)38)33-26(37)23-21(28)22(34-39-23)14-5-3-2-4-6-14/h2-6,8-10,12-13,18H,7,11H2,1H3,(H2,29,30)(H,32,36)(H,33,37)/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]-4-fluoro-3-phenyl-1,2-oxazole-5-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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]-4-fluoro-3-phenyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 178138946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).