(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide

C22H23N3O3S2 — CID 30750168

IUPAC(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H23N3O3S2/c26-19-10-11-22(15-7-2-1-3-8-15)25(19)16(13-29-22)20(27)23-24-21(28)18-12-14-6-4-5-9-17(14)30-18/h1-3,7-8,12,16H,4-6,9-11,13H2,(H,23,27)(H,24,28)/t16-,22+/m1/s1
InChIKeyKVMWBDSRAGEPTD-ZHRRBRCNSA-N
MW441.58 g/mol
LogP2.98
Rot. Bonds3

About (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide

(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (PubChem CID 30750168) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.

Molecular Properties

Compound Name(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
PubChem CID30750168
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H23N3O3S2/c26-19-10-11-22(15-7-2-1-3-8-15)25(19)16(13-29-22)20(27)23-24-21(28)18-12-14-6-4-5-9-17(14)30-18/h1-3,7-8,12,16H,4-6,9-11,13H2,(H,23,27)(H,24,28)/t16-,22+/m1/s1
InChIKeyKVMWBDSRAGEPTD-ZHRRBRCNSA-N
XLogP2.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,7aR)-N-(3,5-dimethylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097133
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
(3S,7aS)-N-(4-ethoxyphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8745721
(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979137
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25499489
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40844692
1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978837
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8987240
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978828

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The IUPAC name of (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (CID 30750168) is (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.
What is the SMILES notation for (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The canonical SMILES for (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is O=C(NNC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1cc2c(s1)CCCC2.
What is the InChIKey of (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The InChIKey is KVMWBDSRAGEPTD-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-19-10-11-22(15-7-2-1-3-8-15)25(19)16(13-29-22)20(27)23-24-21(28)18-12-14-6-4-5-9-17(14)30-18/h1-3,7-8,12,16H,4-6,9-11,13H2,(H,23,27)(H,24,28)/t16-,22+/m1/s1.
What are the key properties of (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide has a molecular weight of 441.58 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is sourced from PubChem (CID 30750168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).