4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid

C22H23N3O4S2 — CID 2496641

IUPAC4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H23N3O4S2/c1-3-9-25-20(27)18-14-5-4-6-16(14)31-19(18)24-22(25)30-11-17(26)23-15-10-13(21(28)29)8-7-12(15)2/h7-8,10H,3-6,9,11H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyKALVAYLDEONZIZ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.09
Rot. Bonds7

About 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid

4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2496641) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2496641
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H23N3O4S2/c1-3-9-25-20(27)18-14-5-4-6-16(14)31-19(18)24-22(25)30-11-17(26)23-15-10-13(21(28)29)8-7-12(15)2/h7-8,10H,3-6,9,11H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyKALVAYLDEONZIZ-UHFFFAOYSA-N
XLogP4.09
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 1892693
3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
4-Oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2128508
4-({[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 2360544
4-Chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 2485589
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659
4-({[(3-Allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-D]pyrimidin-2-YL)sulfanyl]acetyl}amino)benzoic acid
CID 4110028
2-[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 4851770
2-[2-(4-Fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2128088
4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4194547
2-[[(6-ethyl-4-oxo-3-prop-2-enyl-2-thieno[2,3-d]pyrimidinyl)thio]methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester
CID 135521624

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid (CID 2496641) is 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid is CCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is KALVAYLDEONZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-9-25-20(27)18-14-5-4-6-16(14)31-19(18)24-22(25)30-11-17(26)23-15-10-13(21(28)29)8-7-12(15)2/h7-8,10H,3-6,9,11H2,1-2H3,(H,23,26)(H,28,29).
What are the key properties of 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid?
4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 457.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2496641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).