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

C22H31N3O4S2 — CID 146284565

IUPACN-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)N1CCS(=O)CC1)CC2
InChIInChI=1S/C22H31N3O4S2/c1-2-3-8-23-20(27)18-16-13-15(22(28)25-9-11-31(29)12-10-25)6-7-17(16)30-21(18)24-19(26)14-4-5-14/h14-15H,2-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyFJZXMPLOGHYQJF-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.32
Rot. Bonds7

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

N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146284565) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146284565
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)N1CCS(=O)CC1)CC2
InChIInChI=1S/C22H31N3O4S2/c1-2-3-8-23-20(27)18-16-13-15(22(28)25-9-11-31(29)12-10-25)6-7-17(16)30-21(18)24-19(26)14-4-5-14/h14-15H,2-13H2,1H3,(H,23,27)(H,24,26)
InChIKeyFJZXMPLOGHYQJF-UHFFFAOYSA-N
XLogP2.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146284565) is N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)N1CCS(=O)CC1)CC2.
What is the InChIKey of N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FJZXMPLOGHYQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-2-3-8-23-20(27)18-16-13-15(22(28)25-9-11-31(29)12-10-25)6-7-17(16)30-21(18)24-19(26)14-4-5-14/h14-15H,2-13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).