1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea

C24H26N6O2S2 — CID 126577287

IUPAC1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCc1noc(-c2c(NC(=O)NCc3c(-n4cccc4)sc4c3CCNC4)sc3c2CCCC3)n1
InChIInChI=1S/C24H26N6O2S2/c1-14-27-21(32-29-14)20-16-6-2-3-7-18(16)33-22(20)28-24(31)26-12-17-15-8-9-25-13-19(15)34-23(17)30-10-4-5-11-30/h4-5,10-11,25H,2-3,6-9,12-13H2,1H3,(H2,26,28,31)
InChIKeyODSFKYUTYIUSFQ-UHFFFAOYSA-N
MW494.65 g/mol
LogP4.80
Rot. Bonds5

About 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea

1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 126577287) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
PubChem CID126577287
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCc1noc(-c2c(NC(=O)NCc3c(-n4cccc4)sc4c3CCNC4)sc3c2CCCC3)n1
InChIInChI=1S/C24H26N6O2S2/c1-14-27-21(32-29-14)20-16-6-2-3-7-18(16)33-22(20)28-24(31)26-12-17-15-8-9-25-13-19(15)34-23(17)30-10-4-5-11-30/h4-5,10-11,25H,2-3,6-9,12-13H2,1H3,(H2,26,28,31)
InChIKeyODSFKYUTYIUSFQ-UHFFFAOYSA-N
XLogP4.80
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
The IUPAC name of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea (CID 126577287) is 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea is Cc1noc(-c2c(NC(=O)NCc3c(-n4cccc4)sc4c3CCNC4)sc3c2CCCC3)n1.
What is the InChIKey of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
The InChIKey is ODSFKYUTYIUSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-14-27-21(32-29-14)20-16-6-2-3-7-18(16)33-22(20)28-24(31)26-12-17-15-8-9-25-13-19(15)34-23(17)30-10-4-5-11-30/h4-5,10-11,25H,2-3,6-9,12-13H2,1H3,(H2,26,28,31).
What are the key properties of 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea has a molecular weight of 494.65 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea is sourced from PubChem (CID 126577287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).