N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide

C34H33N5O3S — CID 59781390

IUPACN-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)COCc3ccccc3)nc2s1
InChIInChI=1S/C34H33N5O3S/c1-2-28-21-29-31(36-34(37-32(29)43-28)35-30(40)23-42-22-24-9-5-3-6-10-24)38-17-19-39(20-18-38)33(41)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H,35,36,37,40)
InChIKeyJKISOVFJQBILQO-UHFFFAOYSA-N
MW591.74 g/mol
LogP6.04
Rot. Bonds9

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

N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide (PubChem CID 59781390) has the molecular formula C34H33N5O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide
PubChem CID59781390
Molecular FormulaC34H33N5O3S
Molecular Weight591.74 g/mol
Exact Mass591.23
IUPAC NameN-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)COCc3ccccc3)nc2s1
InChIInChI=1S/C34H33N5O3S/c1-2-28-21-29-31(36-34(37-32(29)43-28)35-30(40)23-42-22-24-9-5-3-6-10-24)38-17-19-39(20-18-38)33(41)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H,35,36,37,40)
InChIKeyJKISOVFJQBILQO-UHFFFAOYSA-N
XLogP6.04
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide (CID 59781390) is N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)COCc3ccccc3)nc2s1.
What is the InChIKey of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide?
The InChIKey is JKISOVFJQBILQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3S/c1-2-28-21-29-31(36-34(37-32(29)43-28)35-30(40)23-42-22-24-9-5-3-6-10-24)38-17-19-39(20-18-38)33(41)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H,35,36,37,40).
What are the key properties of N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide?
N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide has a molecular weight of 591.74 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 59781390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).