4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide

C25H31N5O3S — CID 35757913

IUPAC4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide
SMILESCCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)Nc2ccccc2)CC1)CCCC3
InChIInChI=1S/C25H31N5O3S/c1-2-33-25-27-22-21(19-10-6-7-11-20(19)34-22)23(31)30(25)17-14-28-12-15-29(16-13-28)24(32)26-18-8-4-3-5-9-18/h3-5,8-9H,2,6-7,10-17H2,1H3,(H,26,32)
InChIKeyQWEAVGUZEBCPEP-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.59
Rot. Bonds6

About 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide

4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 35757913) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID35757913
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide
SMILESCCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)Nc2ccccc2)CC1)CCCC3
InChIInChI=1S/C25H31N5O3S/c1-2-33-25-27-22-21(19-10-6-7-11-20(19)34-22)23(31)30(25)17-14-28-12-15-29(16-13-28)24(32)26-18-8-4-3-5-9-18/h3-5,8-9H,2,6-7,10-17H2,1H3,(H,26,32)
InChIKeyQWEAVGUZEBCPEP-UHFFFAOYSA-N
XLogP3.59
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 56725165
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694709
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
2-[2-(morpholin-4-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 4848748
N-(3-bromophenyl)-4-(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799879
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
N-ethyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2696223
N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 3170025
N-(2-ethoxyphenyl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 982786
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide (CID 35757913) is 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide is CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)Nc2ccccc2)CC1)CCCC3.
What is the InChIKey of 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is QWEAVGUZEBCPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-2-33-25-27-22-21(19-10-6-7-11-20(19)34-22)23(31)30(25)17-14-28-12-15-29(16-13-28)24(32)26-18-8-4-3-5-9-18/h3-5,8-9H,2,6-7,10-17H2,1H3,(H,26,32).
What are the key properties of 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide?
4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxy-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 35757913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).