(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C25H24N4O4S — CID 54660975

IUPAC(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21
InChIInChI=1S/C25H24N4O4S/c1-15(31)29-21-18(19(14-30)22(29)23(32)27-25-26-11-12-34-25)13-28-20(21)10-9-17(24(28)33)8-7-16-5-3-2-4-6-16/h2-12,18-19,21-22,30H,13-14H2,1H3,(H,26,27,32)/b8-7+/t18-,19-,21+,22-/m0/s1
InChIKeyJROUXBMWQRIOQN-HDTYGZQBSA-N
MW476.56 g/mol
LogP2.62
Rot. Bonds5

About (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660975) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54660975
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21
InChIInChI=1S/C25H24N4O4S/c1-15(31)29-21-18(19(14-30)22(29)23(32)27-25-26-11-12-34-25)13-28-20(21)10-9-17(24(28)33)8-7-16-5-3-2-4-6-16/h2-12,18-19,21-22,30H,13-14H2,1H3,(H,26,27,32)/b8-7+/t18-,19-,21+,22-/m0/s1
InChIKeyJROUXBMWQRIOQN-HDTYGZQBSA-N
XLogP2.62
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660975) is (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CC(=O)N1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is JROUXBMWQRIOQN-HDTYGZQBSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-15(31)29-21-18(19(14-30)22(29)23(32)27-25-26-11-12-34-25)13-28-20(21)10-9-17(24(28)33)8-7-16-5-3-2-4-6-16/h2-12,18-19,21-22,30H,13-14H2,1H3,(H,26,27,32)/b8-7+/t18-,19-,21+,22-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-1-acetyl-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).