4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid

C19H19N3O4S — CID 146237043

IUPAC4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3sccc23)c1
InChIInChI=1S/C19H19N3O4S/c1-19(2,3)26-18(25)20-10-11-5-4-6-12(9-11)14-13-7-8-27-16(13)22-15(21-14)17(23)24/h4-9H,10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyMYVQHBZYTYHSIK-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.08
Rot. Bonds4

About 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid

4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 146237043) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID146237043
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3sccc23)c1
InChIInChI=1S/C19H19N3O4S/c1-19(2,3)26-18(25)20-10-11-5-4-6-12(9-11)14-13-7-8-27-16(13)22-15(21-14)17(23)24/h4-9H,10H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyMYVQHBZYTYHSIK-UHFFFAOYSA-N
XLogP4.08
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 146237043) is 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid is CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)nc3sccc23)c1.
What is the InChIKey of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is MYVQHBZYTYHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-19(2,3)26-18(25)20-10-11-5-4-6-12(9-11)14-13-7-8-27-16(13)22-15(21-14)17(23)24/h4-9H,10H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid?
4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 146237043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).