3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

C29H30N6O4S — CID 11950687

IUPAC3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C29H30N6O4S/c1-2-22-18-23-25(31-28(32-26(23)40-22)33-29(39)30-13-12-24(36)37)34-14-16-35(17-15-34)27(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,36,37)(H2,30,31,32,33,39)
InChIKeyMRJFWAKBBGDLEI-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.48
Rot. Bonds8

About 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 11950687) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID11950687
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C29H30N6O4S/c1-2-22-18-23-25(31-28(32-26(23)40-22)33-29(39)30-13-12-24(36)37)34-14-16-35(17-15-34)27(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,36,37)(H2,30,31,32,33,39)
InChIKeyMRJFWAKBBGDLEI-UHFFFAOYSA-N
XLogP4.48
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 11950687) is 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is MRJFWAKBBGDLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-2-22-18-23-25(31-28(32-26(23)40-22)33-29(39)30-13-12-24(36)37)34-14-16-35(17-15-34)27(38)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3,(H,36,37)(H2,30,31,32,33,39).
What are the key properties of 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 558.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 11950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).