2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H23N3O3S2 — CID 25099235

IUPAC2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C21H23N3O3S2/c1-2-3-6-14-7-4-5-8-17(14)22-12-16-9-10-18(29-16)20(27)24-21-23-15(13-28-21)11-19(25)26/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyYSRCIJVCLXAWIY-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.04
Rot. Bonds10

About 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 25099235) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID25099235
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C21H23N3O3S2/c1-2-3-6-14-7-4-5-8-17(14)22-12-16-9-10-18(29-16)20(27)24-21-23-15(13-28-21)11-19(25)26/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyYSRCIJVCLXAWIY-UHFFFAOYSA-N
XLogP5.04
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 25099235) is 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1.
What is the InChIKey of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YSRCIJVCLXAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-2-3-6-14-7-4-5-8-17(14)22-12-16-9-10-18(29-16)20(27)24-21-23-15(13-28-21)11-19(25)26/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 429.57 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25099235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).