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

C25H29N7O3S2 — CID 156696220

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(-c2ncco2)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C25H29N7O3S2/c1-32-19(11-17(31-32)23-26-8-9-35-23)29-25(36)28-15-6-7-18-16(10-15)20(22(34)27-12-13-2-3-13)24(37-18)30-21(33)14-4-5-14/h8-9,11,13-15H,2-7,10,12H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t15-/m0/s1
InChIKeyKHXKKABZZNWFBY-HNNXBMFYSA-N
MW539.69 g/mol
LogP3.47
Rot. Bonds8

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696220) has the molecular formula C25H29N7O3S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156696220
Molecular FormulaC25H29N7O3S2
Molecular Weight539.69 g/mol
Exact Mass539.18
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(-c2ncco2)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C25H29N7O3S2/c1-32-19(11-17(31-32)23-26-8-9-35-23)29-25(36)28-15-6-7-18-16(10-15)20(22(34)27-12-13-2-3-13)24(37-18)30-21(33)14-4-5-14/h8-9,11,13-15H,2-7,10,12H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t15-/m0/s1
InChIKeyKHXKKABZZNWFBY-HNNXBMFYSA-N
XLogP3.47
TPSA126.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.69
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278979
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696514
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696286
(5S)-N-(cyclopropylmethyl)-5-[(3-ethoxy-1-methylpyrazol-5-yl)carbamothioylamino]-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696239
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278970
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175152539
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
tert-butyl N-[(5S)-3-(cyclopropylmethylcarbamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 156696388
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(difluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696559
methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate
CID 167673789
N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696371
(5S)-5-[[benzyl(2-methylpropyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156754787

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696220) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(-c2ncco2)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KHXKKABZZNWFBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29N7O3S2/c1-32-19(11-17(31-32)23-26-8-9-35-23)29-25(36)28-15-6-7-18-16(10-15)20(22(34)27-12-13-2-3-13)24(37-18)30-21(33)14-4-5-14/h8-9,11,13-15H,2-7,10,12H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t15-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).