N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide

C23H21ClN2OS2 — CID 162521463

IUPACN-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCN(Sc1ccc(NC(=O)c2ccc3c(c2)CCCS3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2OS2/c1-26(20-9-5-18(24)6-10-20)29-21-11-7-19(8-12-21)25-23(27)17-4-13-22-16(15-17)3-2-14-28-22/h4-13,15H,2-3,14H2,1H3,(H,25,27)
InChIKeyBHYVVNCTSMKMGM-UHFFFAOYSA-N
MW441.02 g/mol
LogP6.77
Rot. Bonds5

About N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide

N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide (PubChem CID 162521463) has the molecular formula C23H21ClN2OS2 and a molecular weight of 441.02 g/mol. Its IUPAC name is N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
PubChem CID162521463
Molecular FormulaC23H21ClN2OS2
Molecular Weight441.02 g/mol
Exact Mass440.08
IUPAC NameN-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
SMILESCN(Sc1ccc(NC(=O)c2ccc3c(c2)CCCS3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2OS2/c1-26(20-9-5-18(24)6-10-20)29-21-11-7-19(8-12-21)25-23(27)17-4-13-22-16(15-17)3-2-14-28-22/h4-13,15H,2-3,14H2,1H3,(H,25,27)
InChIKeyBHYVVNCTSMKMGM-UHFFFAOYSA-N
XLogP6.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[methyl(phenyl)sulfinamoyl]phenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521074
1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521599
4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
2-N-(4-chlorophenyl)-4-N-[4-(dimethylamino)phenyl]pyridine-2,4-dicarboxamide
CID 109092885
N-(4-acetamido-3-chlorophenyl)sulfonyl-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 167900637
2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid
CID 166899609
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
4-(4-methoxy-N-methylanilino)sulfanyl-N-(3-methoxyphenyl)benzamide
CID 139505953
N-(4-chlorophenyl)-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 13322356
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
N-(4-acetylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9191578

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
The IUPAC name of N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide (CID 162521463) is N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide.
What is the SMILES notation for N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
The canonical SMILES for N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide is CN(Sc1ccc(NC(=O)c2ccc3c(c2)CCCS3)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
The InChIKey is BHYVVNCTSMKMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS2/c1-26(20-9-5-18(24)6-10-20)29-21-11-7-19(8-12-21)25-23(27)17-4-13-22-16(15-17)3-2-14-28-22/h4-13,15H,2-3,14H2,1H3,(H,25,27).
What are the key properties of N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide?
N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide has a molecular weight of 441.02 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-N-methylanilino)sulfanylphenyl]-3,4-dihydro-2H-thiochromene-6-carboxamide is sourced from PubChem (CID 162521463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).