(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H34N6O2S — CID 167692590

IUPAC(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1(Nc2nncn2[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)CCNC1
InChIInChI=1S/C25H34N6O2S/c1-25(8-9-26-13-25)29-24-30-28-14-31(24)17-6-7-20-18(10-17)22(23(33)27-12-15-2-3-15)21(34-20)11-19(32)16-4-5-16/h14-17,26H,2-13H2,1H3,(H,27,33)(H,29,30)/t17-,25?/m0/s1
InChIKeyXECGPSWLALARMS-LFUZPPSTSA-N
MW482.65 g/mol
LogP2.89
Rot. Bonds9

About (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167692590) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167692590
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1(Nc2nncn2[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)CCNC1
InChIInChI=1S/C25H34N6O2S/c1-25(8-9-26-13-25)29-24-30-28-14-31(24)17-6-7-20-18(10-17)22(23(33)27-12-15-2-3-15)21(34-20)11-19(32)16-4-5-16/h14-17,26H,2-13H2,1H3,(H,27,33)(H,29,30)/t17-,25?/m0/s1
InChIKeyXECGPSWLALARMS-LFUZPPSTSA-N
XLogP2.89
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167671699
(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167608830
(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167705349
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-(5-methylsulfanyltetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167673530
(5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167704911
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(4-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696408
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167652135
3-cyclopropyl-1-[(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one
CID 167701012
5-[3-[benzyl(ethyl)amino]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167628835
5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167569236
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-(2-methylpropylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167598765
(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167616188

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167692590) is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1(Nc2nncn2[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)CCNC1.
What is the InChIKey of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XECGPSWLALARMS-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-25(8-9-26-13-25)29-24-30-28-14-31(24)17-6-7-20-18(10-17)22(23(33)27-12-15-2-3-15)21(34-20)11-19(32)16-4-5-16/h14-17,26H,2-13H2,1H3,(H,27,33)(H,29,30)/t17-,25?/m0/s1.
What are the key properties of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167692590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).