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

C26H35N5O4S2 — CID 167701012

IUPAC3-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
SMILESCS(=O)(=O)N1CC[C@H](Nc2nncn2[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC4CC4)c3C2)C1
InChIInChI=1S/C26H35N5O4S2/c1-37(34,35)30-11-10-18(14-30)28-26-29-27-15-31(26)19-7-9-23-20(12-19)25(21(32)8-4-16-2-3-16)24(36-23)13-22(33)17-5-6-17/h15-19H,2-14H2,1H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyYJRGQVJDBRMRSR-OALUTQOASA-N
MW545.73 g/mol
LogP3.41
Rot. Bonds11

About 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

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 (PubChem CID 167701012) has the molecular formula C26H35N5O4S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID167701012
Molecular FormulaC26H35N5O4S2
Molecular Weight545.73 g/mol
Exact Mass545.21
IUPAC Name3-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
SMILESCS(=O)(=O)N1CC[C@H](Nc2nncn2[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC4CC4)c3C2)C1
InChIInChI=1S/C26H35N5O4S2/c1-37(34,35)30-11-10-18(14-30)28-26-29-27-15-31(26)19-7-9-23-20(12-19)25(21(32)8-4-16-2-3-16)24(36-23)13-22(33)17-5-6-17/h15-19H,2-14H2,1H3,(H,28,29)/t18-,19-/m0/s1
InChIKeyYJRGQVJDBRMRSR-OALUTQOASA-N
XLogP3.41
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CC[C@H](Nc2nncn2[C@H]2CCc3sc(CC(=O)C4CC4)c(C(=O)CCC4CC4)c3C2)C1.
What is the InChIKey of 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?
The InChIKey is YJRGQVJDBRMRSR-OALUTQOASA-N. The full InChI is InChI=1S/C26H35N5O4S2/c1-37(34,35)30-11-10-18(14-30)28-26-29-27-15-31(26)19-7-9-23-20(12-19)25(21(32)8-4-16-2-3-16)24(36-23)13-22(33)17-5-6-17/h15-19H,2-14H2,1H3,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.73 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167701012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).