(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H19N3O5S2 — CID 25105971

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc4c(s3)CN(C(=O)c3cscn3)C4)[C@H](C)[C@H]12
InChIInChI=1S/C20H19N3O5S2/c1-8-14(17(20(27)28)23-16(8)15(9(2)24)19(23)26)12-3-10-4-22(5-13(10)30-12)18(25)11-6-29-7-21-11/h3,6-9,15-16,24H,4-5H2,1-2H3,(H,27,28)/t8-,9+,15+,16+/m0/s1
InChIKeyOAQPUJHFWHKDFJ-ACVNAPNSSA-N
MW445.52 g/mol
LogP2.01
Rot. Bonds4

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25105971) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID25105971
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc4c(s3)CN(C(=O)c3cscn3)C4)[C@H](C)[C@H]12
InChIInChI=1S/C20H19N3O5S2/c1-8-14(17(20(27)28)23-16(8)15(9(2)24)19(23)26)12-3-10-4-22(5-13(10)30-12)18(25)11-6-29-7-21-11/h3,6-9,15-16,24H,4-5H2,1-2H3,(H,27,28)/t8-,9+,15+,16+/m0/s1
InChIKeyOAQPUJHFWHKDFJ-ACVNAPNSSA-N
XLogP2.01
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611322
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90180933
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(1,3-thiazole-5-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20802785
(4S,5R,6S)-3-(5-chloro-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611211
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(3-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611085
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-pyridin-4-ylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20612245
methyl 1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 78925984
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63037207

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25105971) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc4c(s3)CN(C(=O)c3cscn3)C4)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OAQPUJHFWHKDFJ-ACVNAPNSSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-8-14(17(20(27)28)23-16(8)15(9(2)24)19(23)26)12-3-10-4-22(5-13(10)30-12)18(25)11-6-29-7-21-11/h3,6-9,15-16,24H,4-5H2,1-2H3,(H,27,28)/t8-,9+,15+,16+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[5-(1,3-thiazole-4-carbonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25105971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).