carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide

C20H21F3N2O4S2 — CID 121281789

About carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide

carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide (PubChem CID 121281789) has the molecular formula C20H21F3N2O4S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
• PubChem CID: 121281789
• Molecular Formula: C20H21F3N2O4S2
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.09
• IUPAC Name: carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
• SMILES: O=C(Nc1sc2c(c1-c1nc(C(F)(F)F)cs1)CCCC2)C1=CCCCC1.O=C(O)O
• InChI: InChI=1S/C19H19F3N2OS2.CH2O3/c20-19(21,22)14-10-26-17(23-14)15-12-8-4-5-9-13(12)27-18(15)24-16(25)11-6-2-1-3-7-11;2-1(3)4/h6,10H,1-5,7-9H2,(H,24,25);(H2,2,3,4)
• InChIKey: JAIVRJCWVSCFBJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?

The IUPAC name of carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide (CID 121281789) is carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide.

What is the SMILES notation for carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?

The canonical SMILES for carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide is O=C(Nc1sc2c(c1-c1nc(C(F)(F)F)cs1)CCCC2)C1=CCCCC1.O=C(O)O.

What is the InChIKey of carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?

The InChIKey is JAIVRJCWVSCFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2OS2.CH2O3/c20-19(21,22)14-10-26-17(23-14)15-12-8-4-5-9-13(12)27-18(15)24-16(25)11-6-2-1-3-7-11;2-1(3)4/h6,10H,1-5,7-9H2,(H,24,25);(H2,2,3,4).

What are the key properties of carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?

carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 6.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide is sourced from PubChem (CID 121281789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).