N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H30N4O2S2 — CID 146284144

IUPACN-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(NC(=S)NCC)CC2
InChIInChI=1S/C20H30N4O2S2/c1-3-5-10-22-18(26)16-14-11-13(23-20(27)21-4-2)8-9-15(14)28-19(16)24-17(25)12-6-7-12/h12-13H,3-11H2,1-2H3,(H,22,26)(H,24,25)(H2,21,23,27)
InChIKeyRHOPMTDCNIGXAD-UHFFFAOYSA-N
MW422.62 g/mol
LogP2.97
Rot. Bonds8

About N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284144) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284144
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC NameN-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(NC(=S)NCC)CC2
InChIInChI=1S/C20H30N4O2S2/c1-3-5-10-22-18(26)16-14-11-13(23-20(27)21-4-2)8-9-15(14)28-19(16)24-17(25)12-6-7-12/h12-13H,3-11H2,1-2H3,(H,22,26)(H,24,25)(H2,21,23,27)
InChIKeyRHOPMTDCNIGXAD-UHFFFAOYSA-N
XLogP2.97
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284144) is N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(NC(=S)NCC)CC2.
What is the InChIKey of N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RHOPMTDCNIGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-3-5-10-22-18(26)16-14-11-13(23-20(27)21-4-2)8-9-15(14)28-19(16)24-17(25)12-6-7-12/h12-13H,3-11H2,1-2H3,(H,22,26)(H,24,25)(H2,21,23,27).
What are the key properties of N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 422.62 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).