[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid

C28H28N4O7S3 — CID 170309073

IUPAC[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid
SMILESCC1(N(C(=O)O)S(=O)(=O)c2cc3c(=O)n(Cc4nc5c(s4)CCCC5)c(=O)n(Cc4ccc5c(c4)COC5)c3s2)CC1
InChIInChI=1S/C28H28N4O7S3/c1-28(8-9-28)32(27(35)36)42(37,38)23-11-19-24(33)30(13-22-29-20-4-2-3-5-21(20)40-22)26(34)31(25(19)41-23)12-16-6-7-17-14-39-15-18(17)10-16/h6-7,10-11H,2-5,8-9,12-15H2,1H3,(H,35,36)
InChIKeyALRMPFLTBOZVRS-UHFFFAOYSA-N
MW628.75 g/mol
LogP3.91
Rot. Bonds7

About [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid

[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid (PubChem CID 170309073) has the molecular formula C28H28N4O7S3 and a molecular weight of 628.75 g/mol. Its IUPAC name is [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid.

Molecular Properties

Compound Name[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid
PubChem CID170309073
Molecular FormulaC28H28N4O7S3
Molecular Weight628.75 g/mol
Exact Mass628.11
IUPAC Name[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid
SMILESCC1(N(C(=O)O)S(=O)(=O)c2cc3c(=O)n(Cc4nc5c(s4)CCCC5)c(=O)n(Cc4ccc5c(c4)COC5)c3s2)CC1
InChIInChI=1S/C28H28N4O7S3/c1-28(8-9-28)32(27(35)36)42(37,38)23-11-19-24(33)30(13-22-29-20-4-2-3-5-21(20)40-22)26(34)31(25(19)41-23)12-16-6-7-17-14-39-15-18(17)10-16/h6-7,10-11H,2-5,8-9,12-15H2,1H3,(H,35,36)
InChIKeyALRMPFLTBOZVRS-UHFFFAOYSA-N
XLogP3.91
TPSA140.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid?
The IUPAC name of [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid (CID 170309073) is [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid.
What is the SMILES notation for [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid?
The canonical SMILES for [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid is CC1(N(C(=O)O)S(=O)(=O)c2cc3c(=O)n(Cc4nc5c(s4)CCCC5)c(=O)n(Cc4ccc5c(c4)COC5)c3s2)CC1.
What is the InChIKey of [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid?
The InChIKey is ALRMPFLTBOZVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S3/c1-28(8-9-28)32(27(35)36)42(37,38)23-11-19-24(33)30(13-22-29-20-4-2-3-5-21(20)40-22)26(34)31(25(19)41-23)12-16-6-7-17-14-39-15-18(17)10-16/h6-7,10-11H,2-5,8-9,12-15H2,1H3,(H,35,36).
What are the key properties of [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid?
[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid has a molecular weight of 628.75 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydro-2-benzofuran-5-ylmethyl)-2,4-dioxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)carbamic acid is sourced from PubChem (CID 170309073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).