(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid

C17H18ClNO3S — CID 168912006

IUPAC(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
SMILESCC(C)(C)/C=C/C(NC(=O)c1ccc2cc(Cl)sc2c1)C(=O)O
InChIInChI=1S/C17H18ClNO3S/c1-17(2,3)7-6-12(16(21)22)19-15(20)11-5-4-10-9-14(18)23-13(10)8-11/h4-9,12H,1-3H3,(H,19,20)(H,21,22)/b7-6+
InChIKeyJXVFRPNXEBMPKT-VOTSOKGWSA-N
MW351.86 g/mol
LogP4.34
Rot. Bonds4

About (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid

(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid (PubChem CID 168912006) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
PubChem CID168912006
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
SMILESCC(C)(C)/C=C/C(NC(=O)c1ccc2cc(Cl)sc2c1)C(=O)O
InChIInChI=1S/C17H18ClNO3S/c1-17(2,3)7-6-12(16(21)22)19-15(20)11-5-4-10-9-14(18)23-13(10)8-11/h4-9,12H,1-3H3,(H,19,20)(H,21,22)/b7-6+
InChIKeyJXVFRPNXEBMPKT-VOTSOKGWSA-N
XLogP4.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 903260
CID 903260
CID 53242268
CID 53242268
CID 874448
CID 874448
CID 44234180
CID 44234180
CID 46884264
CID 46884264
CID 129010852
CID 129010852
CID 129010864
CID 129010864
CID 694661
CID 694661
CID 744646
CID 744646
CID 43843657
CID 43843657
CID 44414936
CID 44414936
CID 172459209
CID 172459209

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
The IUPAC name of (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid (CID 168912006) is (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid.
What is the SMILES notation for (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
The canonical SMILES for (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid is CC(C)(C)/C=C/C(NC(=O)c1ccc2cc(Cl)sc2c1)C(=O)O.
What is the InChIKey of (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
The InChIKey is JXVFRPNXEBMPKT-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-17(2,3)7-6-12(16(21)22)19-15(20)11-5-4-10-9-14(18)23-13(10)8-11/h4-9,12H,1-3H3,(H,19,20)(H,21,22)/b7-6+.
What are the key properties of (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid?
(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid has a molecular weight of 351.86 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid is sourced from PubChem (CID 168912006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).