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

C24H25N5O3S2 — CID 59763754

IUPACmethyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H25N5O3S2/c1-3-17-13-18-21(26-24(27-22(18)34-17)33-14-20(30)32-2)28-8-10-29(11-9-28)23(31)16-4-5-19-15(12-16)6-7-25-19/h4-7,12-13,25H,3,8-11,14H2,1-2H3
InChIKeyUMWJAGQUMCJXJI-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.96
Rot. Bonds6

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

methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 59763754) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID59763754
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Namemethyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C24H25N5O3S2/c1-3-17-13-18-21(26-24(27-22(18)34-17)33-14-20(30)32-2)28-8-10-29(11-9-28)23(31)16-4-5-19-15(12-16)6-7-25-19/h4-7,12-13,25H,3,8-11,14H2,1-2H3
InChIKeyUMWJAGQUMCJXJI-UHFFFAOYSA-N
XLogP3.96
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 59763754) is methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CCc1cc2c(N3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is UMWJAGQUMCJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-3-17-13-18-21(26-24(27-22(18)34-17)33-14-20(30)32-2)28-8-10-29(11-9-28)23(31)16-4-5-19-15(12-16)6-7-25-19/h4-7,12-13,25H,3,8-11,14H2,1-2H3.
What are the key properties of methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 495.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-4-[4-(1H-indole-5-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 59763754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).