(1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C17H21N2O4S- — CID 7027746

IUPAC(1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCc1cc(C(=O)NNC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cs1
InChIInChI=1S/C17H22N2O4S/c1-4-12-7-11(8-24-12)15(20)18-19-16(21)13-5-9(2)10(3)6-14(13)17(22)23/h7-8,13-14H,4-6H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m0/s1
InChIKeySSVPJEFPMOCCSS-KBPBESRZSA-M
MW349.43 g/mol
LogP1.18
Rot. Bonds4

About (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

(1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7027746) has the molecular formula C17H21N2O4S- and a molecular weight of 349.43 g/mol. Its IUPAC name is (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7027746
Molecular FormulaC17H21N2O4S-
Molecular Weight349.43 g/mol
Exact Mass349.12
IUPAC Name(1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCc1cc(C(=O)NNC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cs1
InChIInChI=1S/C17H22N2O4S/c1-4-12-7-11(8-24-12)15(20)18-19-16(21)13-5-9(2)10(3)6-14(13)17(22)23/h7-8,13-14H,4-6H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m0/s1
InChIKeySSVPJEFPMOCCSS-KBPBESRZSA-M
XLogP1.18
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7027746) is (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCc1cc(C(=O)NNC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cs1.
What is the InChIKey of (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is SSVPJEFPMOCCSS-KBPBESRZSA-M. The full InChI is InChI=1S/C17H22N2O4S/c1-4-12-7-11(8-24-12)15(20)18-19-16(21)13-5-9(2)10(3)6-14(13)17(22)23/h7-8,13-14H,4-6H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7027746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).