2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C19H18N6S2 — CID 982918

IUPAC2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H18N6S2/c1-2-15-20-17-16(13-10-6-7-11-14(13)26-17)18(21-15)27-19-22-23-24-25(19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyDHQORYLILIEFDW-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.26
Rot. Bonds4

About 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 982918) has the molecular formula C19H18N6S2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID982918
Molecular FormulaC19H18N6S2
Molecular Weight394.53 g/mol
Exact Mass394.10
IUPAC Name2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H18N6S2/c1-2-15-20-17-16(13-10-6-7-11-14(13)26-17)18(21-15)27-19-22-23-24-25(19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyDHQORYLILIEFDW-UHFFFAOYSA-N
XLogP4.26
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 982918) is 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCc1nc(Sc2nnnn2-c2ccccc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DHQORYLILIEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S2/c1-2-15-20-17-16(13-10-6-7-11-14(13)26-17)18(21-15)27-19-22-23-24-25(19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 394.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 982918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).