(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H26F3N5O2S2 — CID 156696278

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)Nc1ccc(C(F)(F)F)nc1)CC2
InChIInChI=1S/C24H26F3N5O2S2/c25-24(26,27)18-8-6-15(11-28-18)31-23(35)30-14-5-7-17-16(9-14)19(21(34)29-10-12-1-2-12)22(36-17)32-20(33)13-3-4-13/h6,8,11-14H,1-5,7,9-10H2,(H,29,34)(H,32,33)(H2,30,31,35)/t14-/m0/s1
InChIKeyWDIYRTYDRNLKEL-AWEZNQCLSA-N
MW537.63 g/mol
LogP4.49
Rot. Bonds7

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696278) has the molecular formula C24H26F3N5O2S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156696278
Molecular FormulaC24H26F3N5O2S2
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)Nc1ccc(C(F)(F)F)nc1)CC2
InChIInChI=1S/C24H26F3N5O2S2/c25-24(26,27)18-8-6-15(11-28-18)31-23(35)30-14-5-7-17-16(9-14)19(21(34)29-10-12-1-2-12)22(36-17)32-20(33)13-3-4-13/h6,8,11-14H,1-5,7,9-10H2,(H,29,34)(H,32,33)(H2,30,31,35)/t14-/m0/s1
InChIKeyWDIYRTYDRNLKEL-AWEZNQCLSA-N
XLogP4.49
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696278) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)Nc1ccc(C(F)(F)F)nc1)CC2.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WDIYRTYDRNLKEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26F3N5O2S2/c25-24(26,27)18-8-6-15(11-28-18)31-23(35)30-14-5-7-17-16(9-14)19(21(34)29-10-12-1-2-12)22(36-17)32-20(33)13-3-4-13/h6,8,11-14H,1-5,7,9-10H2,(H,29,34)(H,32,33)(H2,30,31,35)/t14-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).