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

C24H28FN5O2S2 — CID 156696288

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(F)ccc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C24H28FN5O2S2/c1-12-17(7-9-19(25)27-12)29-24(33)28-15-6-8-18-16(10-15)20(22(32)26-11-13-2-3-13)23(34-18)30-21(31)14-4-5-14/h7,9,13-15H,2-6,8,10-11H2,1H3,(H,26,32)(H,30,31)(H2,28,29,33)/t15-/m0/s1
InChIKeyPYUXFXLLEAUGRV-HNNXBMFYSA-N
MW501.65 g/mol
LogP3.92
Rot. Bonds7

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696288) has the molecular formula C24H28FN5O2S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156696288
Molecular FormulaC24H28FN5O2S2
Molecular Weight501.65 g/mol
Exact Mass501.17
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(F)ccc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C24H28FN5O2S2/c1-12-17(7-9-19(25)27-12)29-24(33)28-15-6-8-18-16(10-15)20(22(32)26-11-13-2-3-13)23(34-18)30-21(31)14-4-5-14/h7,9,13-15H,2-6,8,10-11H2,1H3,(H,26,32)(H,30,31)(H2,28,29,33)/t15-/m0/s1
InChIKeyPYUXFXLLEAUGRV-HNNXBMFYSA-N
XLogP3.92
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.92
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-[(6-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696288) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(F)ccc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PYUXFXLLEAUGRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28FN5O2S2/c1-12-17(7-9-19(25)27-12)29-24(33)28-15-6-8-18-16(10-15)20(22(32)26-11-13-2-3-13)23(34-18)30-21(31)14-4-5-14/h7,9,13-15H,2-6,8,10-11H2,1H3,(H,26,32)(H,30,31)(H2,28,29,33)/t15-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(6-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 3.92, 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-fluoro-2-methyl-3-pyridinyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).