ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C23H28N4O2S2 — CID 2533811

IUPACethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C
InChIInChI=1S/C23H28N4O2S2/c1-4-29-23(28)20-16(2)19-21(27-12-8-11-26(3)13-14-27)24-18(25-22(19)31-20)15-30-17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-15H2,1-3H3
InChIKeyLBSYHUVNEMBASV-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.61
Rot. Bonds6

About ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2533811) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2533811
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Nameethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C
InChIInChI=1S/C23H28N4O2S2/c1-4-29-23(28)20-16(2)19-21(27-12-8-11-26(3)13-14-27)24-18(25-22(19)31-20)15-30-17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-15H2,1-3H3
InChIKeyLBSYHUVNEMBASV-UHFFFAOYSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2533811) is ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LBSYHUVNEMBASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-4-29-23(28)20-16(2)19-21(27-12-8-11-26(3)13-14-27)24-18(25-22(19)31-20)15-30-17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-15H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 456.64 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2533811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).