3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

C21H22ClN3O2S2 — CID 3395981

IUPAC3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1
InChIInChI=1S/C21H22ClN3O2S2/c1-4-25(5-2)14-8-6-13(7-9-14)23-21(28)24-20(26)19-18(22)16-11-10-15(27-3)12-17(16)29-19/h6-12H,4-5H2,1-3H3,(H2,23,24,26,28)
InChIKeyUXVWFIQKXFEKPZ-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.54
Rot. Bonds6

About 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 3395981) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID3395981
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC Name3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1
InChIInChI=1S/C21H22ClN3O2S2/c1-4-25(5-2)14-8-6-13(7-9-14)23-21(28)24-20(26)19-18(22)16-11-10-15(27-3)12-17(16)29-19/h6-12H,4-5H2,1-3H3,(H2,23,24,26,28)
InChIKeyUXVWFIQKXFEKPZ-UHFFFAOYSA-N
XLogP5.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3-chloro-N-[(cyclopropanecarbonylamino)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514085
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
3-chloro-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4514088
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide (CID 3395981) is 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is UXVWFIQKXFEKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-4-25(5-2)14-8-6-13(7-9-14)23-21(28)24-20(26)19-18(22)16-11-10-15(27-3)12-17(16)29-19/h6-12H,4-5H2,1-3H3,(H2,23,24,26,28).
What are the key properties of 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3395981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).