2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

C16H21N3O4S2 — CID 4177015

IUPAC2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESCCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CC(=O)O
InChIInChI=1S/C16H21N3O4S2/c1-3-5-7-18(4-2)12(20)10-25-16-17-11-6-8-24-14(11)15(23)19(16)9-13(21)22/h6,8H,3-5,7,9-10H2,1-2H3,(H,21,22)
InChIKeyXICRHWRHJVPDHG-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.28
Rot. Bonds9

About 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid

2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid (PubChem CID 4177015) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
PubChem CID4177015
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
SMILESCCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CC(=O)O
InChIInChI=1S/C16H21N3O4S2/c1-3-5-7-18(4-2)12(20)10-25-16-17-11-6-8-24-14(11)15(23)19(16)9-13(21)22/h6,8H,3-5,7,9-10H2,1-2H3,(H,21,22)
InChIKeyXICRHWRHJVPDHG-UHFFFAOYSA-N
XLogP2.28
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-ethyl-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921826
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 46921718
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
N-[(2S)-butan-2-yl]-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51392839
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 95915014
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 46567853
N,N-diethyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 55574473

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid (CID 4177015) is 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid is CCCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
The InChIKey is XICRHWRHJVPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-3-5-7-18(4-2)12(20)10-25-16-17-11-6-8-24-14(11)15(23)19(16)9-13(21)22/h6,8H,3-5,7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid?
2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid has a molecular weight of 383.50 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[butyl(ethyl)amino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 4177015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).