3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid

C13H12Cl2N2O3S — CID 106431089

IUPAC3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
SMILESC#CCSCCNC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O3S/c1-2-4-21-5-3-16-13(20)17-11-9(12(18)19)6-8(14)7-10(11)15/h1,6-7H,3-5H2,(H,18,19)(H2,16,17,20)
InChIKeyNVAUFTGSMIQSMJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.18
Rot. Bonds6

About 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid

3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid (PubChem CID 106431089) has the molecular formula C13H12Cl2N2O3S and a molecular weight of 347.22 g/mol. Its IUPAC name is 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
PubChem CID106431089
Molecular FormulaC13H12Cl2N2O3S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Name3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
SMILESC#CCSCCNC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H12Cl2N2O3S/c1-2-4-21-5-3-16-13(20)17-11-9(12(18)19)6-8(14)7-10(11)15/h1,6-7H,3-5H2,(H,18,19)(H2,16,17,20)
InChIKeyNVAUFTGSMIQSMJ-UHFFFAOYSA-N
XLogP3.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244
4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431240
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
3,5-dichloro-2-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589400
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
3,5-dichloro-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 43153756
2-[(2-amino-4-methylpentanoyl)amino]-3,5-dichlorobenzoic acid
CID 61161551

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid (CID 106431089) is 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid is C#CCSCCNC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
The InChIKey is NVAUFTGSMIQSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S/c1-2-4-21-5-3-16-13(20)17-11-9(12(18)19)6-8(14)7-10(11)15/h1,6-7H,3-5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid?
3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid has a molecular weight of 347.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106431089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).