(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C25H34N2O4S — CID 51434071

IUPAC(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)c1csc3c1CC[C@H](C(C)(C)C)C3)[C@H]2C(=O)O
InChIInChI=1S/C25H34N2O4S/c1-12(2)19-15-8-9-16(19)21(24(30)31)20(15)23(29)27-26-22(28)17-11-32-18-10-13(25(3,4)5)6-7-14(17)18/h11,13,15-16,20-21H,6-10H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)/t13-,15-,16+,20+,21-/m0/s1
InChIKeyYOESVLDFVRCLOS-QYOVSDOKSA-N
MW458.62 g/mol
LogP4.35
Rot. Bonds3

About (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51434071) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51434071
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)c1csc3c1CC[C@H](C(C)(C)C)C3)[C@H]2C(=O)O
InChIInChI=1S/C25H34N2O4S/c1-12(2)19-15-8-9-16(19)21(24(30)31)20(15)23(29)27-26-22(28)17-11-32-18-10-13(25(3,4)5)6-7-14(17)18/h11,13,15-16,20-21H,6-10H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)/t13-,15-,16+,20+,21-/m0/s1
InChIKeyYOESVLDFVRCLOS-QYOVSDOKSA-N
XLogP4.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S,4R)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98290981
6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
CID 82341869
(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98334471
(1R,2S,3R,4S)-3-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688600
(6R)-N-[(3aR,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124715814
(6S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98294072
(1R,2R,3S,4R)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18556441
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
(6R)-6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5412450
6-tert-butyl-N-[(Z)-furan-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6027827
(6S)-6-tert-butyl-N-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 843958
6-tert-butyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4595807

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 51434071) is (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NNC(=O)c1csc3c1CC[C@H](C(C)(C)C)C3)[C@H]2C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YOESVLDFVRCLOS-QYOVSDOKSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-12(2)19-15-8-9-16(19)21(24(30)31)20(15)23(29)27-26-22(28)17-11-32-18-10-13(25(3,4)5)6-7-14(17)18/h11,13,15-16,20-21H,6-10H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)/t13-,15-,16+,20+,21-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 458.62 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51434071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).