methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate

C19H21N5O3S2 — CID 46344705

IUPACmethyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C19H21N5O3S2/c1-11-13-16(24-7-5-23(2)6-8-24)20-10-21-18(13)29-14(11)17(25)22-12-4-9-28-15(12)19(26)27-3/h4,9-10H,5-8H2,1-3H3,(H,22,25)
InChIKeyFIFRJNUYDVOSSI-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 46344705) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate
PubChem CID46344705
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Namemethyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C19H21N5O3S2/c1-11-13-16(24-7-5-23(2)6-8-24)20-10-21-18(13)29-14(11)17(25)22-12-4-9-28-15(12)19(26)27-3/h4,9-10H,5-8H2,1-3H3,(H,22,25)
InChIKeyFIFRJNUYDVOSSI-UHFFFAOYSA-N
XLogP2.85
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate (CID 46344705) is methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C.
What is the InChIKey of methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is FIFRJNUYDVOSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-11-13-16(24-7-5-23(2)6-8-24)20-10-21-18(13)29-14(11)17(25)22-12-4-9-28-15(12)19(26)27-3/h4,9-10H,5-8H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 46344705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).