2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

C23H23N5O3S2 — CID 69162503

IUPAC2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(SCC(=O)O)nc2s1
InChIInChI=1S/C23H23N5O3S2/c1-2-16-12-17-20(25-23(26-21(17)33-16)32-13-19(29)30)27-7-9-28(10-8-27)22(31)15-3-4-18-14(11-15)5-6-24-18/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyNSTLWWVSPSBKGU-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.87
Rot. Bonds6

About 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid

2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 69162503) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID69162503
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(SCC(=O)O)nc2s1
InChIInChI=1S/C23H23N5O3S2/c1-2-16-12-17-20(25-23(26-21(17)33-16)32-13-19(29)30)27-7-9-28(10-8-27)22(31)15-3-4-18-14(11-15)5-6-24-18/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,29,30)
InChIKeyNSTLWWVSPSBKGU-UHFFFAOYSA-N
XLogP3.87
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 69162503) is 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is CCc1cc2c(N3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(SCC(=O)O)nc2s1.
What is the InChIKey of 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is NSTLWWVSPSBKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-2-16-12-17-20(25-23(26-21(17)33-16)32-13-19(29)30)27-7-9-28(10-8-27)22(31)15-3-4-18-14(11-15)5-6-24-18/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,29,30).
What are the key properties of 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 481.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 69162503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).