2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H29N7O2S — CID 146284125

IUPAC2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1CC(Nn1ccnc1Nc1cccnc1)CC2
InChIInChI=1S/C25H29N7O2S/c33-22(16-5-6-16)30-24-21(23(34)28-13-15-3-4-15)19-12-17(7-8-20(19)35-24)31-32-11-10-27-25(32)29-18-2-1-9-26-14-18/h1-2,9-11,14-17,31H,3-8,12-13H2,(H,27,29)(H,28,34)(H,30,33)
InChIKeyFQDATMDNKDSTRC-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.67
Rot. Bonds9

About 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284125) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284125
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1CC(Nn1ccnc1Nc1cccnc1)CC2
InChIInChI=1S/C25H29N7O2S/c33-22(16-5-6-16)30-24-21(23(34)28-13-15-3-4-15)19-12-17(7-8-20(19)35-24)31-32-11-10-27-25(32)29-18-2-1-9-26-14-18/h1-2,9-11,14-17,31H,3-8,12-13H2,(H,27,29)(H,28,34)(H,30,33)
InChIKeyFQDATMDNKDSTRC-UHFFFAOYSA-N
XLogP3.67
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

5-(benzylamino)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278458
(5S)-5-(2-aminoimidazol-1-yl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278390
(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)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[6-(difluoromethyl)-3-pyridinyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696559
(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156754777
(5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696597
(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
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
(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
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278406
5-(5-aminotriazol-1-yl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167598535

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284125) is 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1CC(Nn1ccnc1Nc1cccnc1)CC2.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FQDATMDNKDSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c33-22(16-5-6-16)30-24-21(23(34)28-13-15-3-4-15)19-12-17(7-8-20(19)35-24)31-32-11-10-27-25(32)29-18-2-1-9-26-14-18/h1-2,9-11,14-17,31H,3-8,12-13H2,(H,27,29)(H,28,34)(H,30,33).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[2-(pyridin-3-ylamino)imidazol-1-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).