N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide

C27H24ClN3O3S2 — CID 17274752

IUPACN-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cccc2c1Cl
InChIInChI=1S/C27H24ClN3O3S2/c1-27(2,3)31-25(33)24-22(28)18-10-7-11-19(23(18)36-24)29-26(35)30-21(32)15-13-17-12-14-20(34-17)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,31,33)(H2,29,30,32,35)/b15-13+
InChIKeyCHUUKRVCPIWUTI-FYWRMAATSA-N
MW538.09 g/mol
LogP6.87
Rot. Bonds5

About N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide

N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17274752) has the molecular formula C27H24ClN3O3S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide
PubChem CID17274752
Molecular FormulaC27H24ClN3O3S2
Molecular Weight538.09 g/mol
Exact Mass537.09
IUPAC NameN-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cccc2c1Cl
InChIInChI=1S/C27H24ClN3O3S2/c1-27(2,3)31-25(33)24-22(28)18-10-7-11-19(23(18)36-24)29-26(35)30-21(32)15-13-17-12-14-20(34-17)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,31,33)(H2,29,30,32,35)/b15-13+
InChIKeyCHUUKRVCPIWUTI-FYWRMAATSA-N
XLogP6.87
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17099085
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17274417
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274324
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide (CID 17274752) is N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide is CC(C)(C)NC(=O)c1sc2c(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cccc2c1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is CHUUKRVCPIWUTI-FYWRMAATSA-N. The full InChI is InChI=1S/C27H24ClN3O3S2/c1-27(2,3)31-25(33)24-22(28)18-10-7-11-19(23(18)36-24)29-26(35)30-21(32)15-13-17-12-14-20(34-17)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,31,33)(H2,29,30,32,35)/b15-13+.
What are the key properties of N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).