benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate

C35H34N6O4S — CID 69242247

IUPACbenzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N(CC(N)=O)C(=O)OCc3ccccc3)nc2s1
InChIInChI=1S/C35H34N6O4S/c1-2-28-21-29-31(37-34(38-32(29)46-28)41(22-30(36)42)35(44)45-23-24-9-5-3-6-10-24)39-17-19-40(20-18-39)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H2,36,42)
InChIKeyXIDPEHZDDSEXFM-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.51
Rot. Bonds9

About benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate

benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate (PubChem CID 69242247) has the molecular formula C35H34N6O4S and a molecular weight of 634.76 g/mol. Its IUPAC name is benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate
PubChem CID69242247
Molecular FormulaC35H34N6O4S
Molecular Weight634.76 g/mol
Exact Mass634.24
IUPAC Namebenzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N(CC(N)=O)C(=O)OCc3ccccc3)nc2s1
InChIInChI=1S/C35H34N6O4S/c1-2-28-21-29-31(37-34(38-32(29)46-28)41(22-30(36)42)35(44)45-23-24-9-5-3-6-10-24)39-17-19-40(20-18-39)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H2,36,42)
InChIKeyXIDPEHZDDSEXFM-UHFFFAOYSA-N
XLogP5.51
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate?
The IUPAC name of benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate (CID 69242247) is benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate.
What is the SMILES notation for benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate?
The canonical SMILES for benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N(CC(N)=O)C(=O)OCc3ccccc3)nc2s1.
What is the InChIKey of benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate?
The InChIKey is XIDPEHZDDSEXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4S/c1-2-28-21-29-31(37-34(38-32(29)46-28)41(22-30(36)42)35(44)45-23-24-9-5-3-6-10-24)39-17-19-40(20-18-39)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H2,36,42).
What are the key properties of benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate?
benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate has a molecular weight of 634.76 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-amino-2-oxoethyl)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 69242247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).