(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H36N4O2S2 — CID 156754777

IUPAC(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)N(Cc1ccccc1)CC1CC1)CC2
InChIInChI=1S/C29H36N4O2S2/c34-26(21-10-11-21)32-28-25(27(35)30-15-18-6-7-18)23-14-22(12-13-24(23)37-28)31-29(36)33(17-20-8-9-20)16-19-4-2-1-3-5-19/h1-5,18,20-22H,6-17H2,(H,30,35)(H,31,36)(H,32,34)/t22-/m0/s1
InChIKeyDPNABIOHAOWHFI-QFIPXVFZSA-N
MW536.77 g/mol
LogP4.88
Rot. Bonds10

About (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156754777) has the molecular formula C29H36N4O2S2 and a molecular weight of 536.77 g/mol. Its IUPAC name is (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID156754777
Molecular FormulaC29H36N4O2S2
Molecular Weight536.77 g/mol
Exact Mass536.23
IUPAC Name(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)N(Cc1ccccc1)CC1CC1)CC2
InChIInChI=1S/C29H36N4O2S2/c34-26(21-10-11-21)32-28-25(27(35)30-15-18-6-7-18)23-14-22(12-13-24(23)37-28)31-29(36)33(17-20-8-9-20)16-19-4-2-1-3-5-19/h1-5,18,20-22H,6-17H2,(H,30,35)(H,31,36)(H,32,34)/t22-/m0/s1
InChIKeyDPNABIOHAOWHFI-QFIPXVFZSA-N
XLogP4.88
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156754777) is (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](NC(=S)N(Cc1ccccc1)CC1CC1)CC2.
What is the InChIKey of (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DPNABIOHAOWHFI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36N4O2S2/c34-26(21-10-11-21)32-28-25(27(35)30-15-18-6-7-18)23-14-22(12-13-24(23)37-28)31-29(36)33(17-20-8-9-20)16-19-4-2-1-3-5-19/h1-5,18,20-22H,6-17H2,(H,30,35)(H,31,36)(H,32,34)/t22-/m0/s1.
What are the key properties of (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 536.77 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[benzyl(cyclopropylmethyl)carbamothioyl]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156754777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).