2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid

C19H23ClN6O3S — CID 59615448

IUPAC2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCCN(CCC)c1nc(NC(=O)c2nc(Cl)c(CC)[nH]2)nc2sc(C(=O)O)cc12
InChIInChI=1S/C19H23ClN6O3S/c1-4-7-26(8-5-2)15-10-9-12(18(28)29)30-17(10)25-19(23-15)24-16(27)14-21-11(6-3)13(20)22-14/h9H,4-8H2,1-3H3,(H,21,22)(H,28,29)(H,23,24,25,27)
InChIKeyZEIJUULVIHZEOK-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.21
Rot. Bonds9

About 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 59615448) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID59615448
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCCN(CCC)c1nc(NC(=O)c2nc(Cl)c(CC)[nH]2)nc2sc(C(=O)O)cc12
InChIInChI=1S/C19H23ClN6O3S/c1-4-7-26(8-5-2)15-10-9-12(18(28)29)30-17(10)25-19(23-15)24-16(27)14-21-11(6-3)13(20)22-14/h9H,4-8H2,1-3H3,(H,21,22)(H,28,29)(H,23,24,25,27)
InChIKeyZEIJUULVIHZEOK-UHFFFAOYSA-N
XLogP4.21
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 59615448) is 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid is CCCN(CCC)c1nc(NC(=O)c2nc(Cl)c(CC)[nH]2)nc2sc(C(=O)O)cc12.
What is the InChIKey of 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZEIJUULVIHZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-4-7-26(8-5-2)15-10-9-12(18(28)29)30-17(10)25-19(23-15)24-16(27)14-21-11(6-3)13(20)22-14/h9H,4-8H2,1-3H3,(H,21,22)(H,28,29)(H,23,24,25,27).
What are the key properties of 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 450.95 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-4-(dipropylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 59615448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).