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

C23H26FN5O2S2 — CID 156696150

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)Nc1cccnc1F)CC2
InChIInChI=1S/C23H26FN5O2S2/c24-19-16(2-1-9-25-19)28-23(32)27-14-7-8-17-15(10-14)18(21(31)26-11-12-3-4-12)22(33-17)29-20(30)13-5-6-13/h1-2,9,12-14H,3-8,10-11H2,(H,26,31)(H,29,30)(H2,27,28,32)/t14-/m0/s1
InChIKeyVUBILMHLYIWMDO-AWEZNQCLSA-N
MW487.63 g/mol
LogP3.61
Rot. Bonds7

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696150) has the molecular formula C23H26FN5O2S2 and a molecular weight of 487.63 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156696150
Molecular FormulaC23H26FN5O2S2
Molecular Weight487.63 g/mol
Exact Mass487.15
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)Nc1cccnc1F)CC2
InChIInChI=1S/C23H26FN5O2S2/c24-19-16(2-1-9-25-19)28-23(32)27-14-7-8-17-15(10-14)18(21(31)26-11-12-3-4-12)22(33-17)29-20(30)13-5-6-13/h1-2,9,12-14H,3-8,10-11H2,(H,26,31)(H,29,30)(H2,27,28,32)/t14-/m0/s1
InChIKeyVUBILMHLYIWMDO-AWEZNQCLSA-N
XLogP3.61
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696150) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-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)Nc1cccnc1F)CC2.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VUBILMHLYIWMDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26FN5O2S2/c24-19-16(2-1-9-25-19)28-23(32)27-14-7-8-17-15(10-14)18(21(31)26-11-12-3-4-12)22(33-17)29-20(30)13-5-6-13/h1-2,9,12-14H,3-8,10-11H2,(H,26,31)(H,29,30)(H2,27,28,32)/t14-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 3.61, 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-[(2-fluoro-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).