(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide

About (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide

(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 146657260) has the molecular formula C26H30F3N3O4S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name	(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide
PubChem CID	146657260
Molecular Formula	C26H30F3N3O4S2
Molecular Weight	569.67 g/mol
Exact Mass	569.16
IUPAC Name	(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide
SMILES	C=C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1
InChI	InChI=1S/C26H30F3N3O4S2/c1-4-38(35,36)19-10-9-18(30-13-19)12-31-24(33)21-11-20-23(37-21)22(15(2)3)32(25(20)34)14-16-5-7-17(8-6-16)26(27,28)29/h9-11,13,16-17,22H,2,4-8,12,14H2,1,3H3,(H,31,33)/t16?,17?,22-/m0/s1
InChIKey	ZSYQOICKKSBDLR-XWTGJVNOSA-N
XLogP	5.31
TPSA	96.44 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?

The IUPAC name of (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide (CID 146657260) is (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide.

What is the SMILES notation for (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?

The canonical SMILES for (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide is C=C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.

What is the InChIKey of (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is ZSYQOICKKSBDLR-XWTGJVNOSA-N. The full InChI is InChI=1S/C26H30F3N3O4S2/c1-4-38(35,36)19-10-9-18(30-13-19)12-31-24(33)21-11-20-23(37-21)22(15(2)3)32(25(20)34)14-16-5-7-17(8-6-16)26(27,28)29/h9-11,13,16-17,22H,2,4-8,12,14H2,1,3H3,(H,31,33)/t16?,17?,22-/m0/s1.

What are the key properties of (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?

(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146657260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).